 Entering Gaussian System, Link 0=g16
 Input=11_L-cysteine_conformer08_STD_M11_augccpVDZ.in
 Output=11_L-cysteine_conformer08_STD_M11_augccpVDZ.log
 AtFile(1): /user/pierpa/basis_sets/augccpVDZ.gbs
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            ****
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            ****
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            ****
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            ****
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            ****
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            ****
            -Mn     0
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                  1.349768D+05          -8.570592D-06
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                  6.554800D-02           5.755741D-01
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            S    20   1.00
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                  5.931155D+05          -3.282099D-06
                  1.349768D+05          -1.667433D-05
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            S    1   1.00
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            ****
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                  5.188690D+01          -2.607900D-02
                  1.934190D+01          -1.082310D-01
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            ****
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                  8.715234D+05           6.647410D-05
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                  1.921470D-01           1.433224D-02
                  8.759500D-02          -6.671210D-03
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            S    20   1.00
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                  8.715234D+05           1.552973D-06
                  1.983350D+05           8.161259D-06
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                  8.759500D-02          -5.693429D-01
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                  8.715234D+05          -4.336894D-06
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            P    16   1.00
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                  1.876862D+03           1.440000D-04
                  7.182361D+02           6.450000D-04
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            P    16   1.00
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                  1.747518D+00           3.609760D-01
                  6.995600D-01           2.716570D-01
                  2.516080D-01           1.049810D-01
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                  6.144981D+01           2.617600D-02
                  2.305689D+01           1.113670D-01
                  9.577739D+00           3.045810D-01
                  4.133734D+00           3.862990D-01
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                  6.995600D-01          -5.388760D-01
                  2.516080D-01          -3.454730D-01
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                  1.461500D+00           7.546420D-01
            F    1   1.00
                  5.486100D-01           1.000000D+00
            ****
            -Ga     0
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                  7.271900D+04           1.604700D-03
                  1.655200D+04           8.340200D-03
                  4.687800D+03           3.402480D-02
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            S    14   1.00
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            S    14   1.00
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            D    1   1.00
                  0.0537000              1.0000000
            ****
            -Ge     0
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            ****
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            ****
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                  1.060579D+03           1.274240D-02
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                  1.289984D+02           2.085635D-01
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                  2.295942D+01           3.878103D-01
                  9.507300D+00           1.003820D-01
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                  1.750446D+00           2.713900D-03
                  5.291900D-01          -6.977000D-04
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            P    11   1.00
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                  1.060579D+03          -5.221200D-03
                  3.422081D+02          -2.684630D-02
                  1.289984D+02          -9.158230D-02
                  5.308722D+01          -1.968164D-01
                  2.295942D+01          -1.634750D-01
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                  4.083055D+00           5.981592D-01
                  1.750446D+00           2.750453D-01
                  5.291900D-01           1.277060D-02
                  1.643690D-01          -1.013500D-03
            P    11   1.00
                  4.474270D+03           1.701000D-04
                  1.060579D+03           1.406400D-03
                  3.422081D+02           7.396300D-03
                  1.289984D+02           2.482540D-02
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                  2.295942D+01           4.121320D-02
                  9.507300D+00          -8.760570D-02
                  4.083055D+00          -2.440586D-01
                  1.750446D+00          -2.950070D-02
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            P    1   1.00
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            D    5   1.00
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                  3.346525D+01           1.321620D-01
                  1.183046D+01           3.633484D-01
                  4.339771D+00           4.929582D-01
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            D    1   1.00
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            ****
            -Y     0
            S    7   1.00
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                 16.6827000             -0.0497340
                 10.4235000              0.1315590
                  3.0952600             -0.5243820
                  0.7079710              0.7863790
                  0.3225670              0.4639580
                  0.0690850              0.0204860
            S    7   1.00
                 29.2935000             -0.0013580
                 16.6827000              0.0123920
                 10.4235000             -0.0375720
                  3.0952600              0.1741090
                  0.7079710             -0.3385090
                  0.3225670             -0.3354170
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            S    7   1.00
                 29.2935000              0.0112420
                 16.6827000             -0.0574010
                 10.4235000              0.1106480
                  3.0952600             -0.3769430
                  0.7079710              1.2026360
                  0.3225670             -0.4875820
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            S    1   1.00
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            P    6   1.00
                  9.0271500              0.0203960
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                  0.4727970              0.4983480
                  0.2197340              0.1957420
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            P    6   1.00
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                  0.9906740             -0.1495270
                  0.4727970             -0.2243370
                  0.2197340             -0.0114700
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            P    6   1.00
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                  4.0242700             -0.0963010
                  0.9906740              0.2986850
                  0.4727970              0.8892190
                  0.2197340             -1.4854780
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            P    1   1.00
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            D    5   1.00
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                  0.5614050              0.2962740
                  0.2267020              0.3908730
                  0.0879490              0.3539610
            D    5   1.00
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                  1.3201900             -0.1499100
                  0.5614050             -0.3732930
                  0.2267020             -0.3129870
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            F    1   1.00
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            ****
            -Zr     0
            S    7   1.00
                 53.4460000              0.0014860
                 17.0981000             -0.0365920
                 10.6875000              0.1321550
                  3.3913400             -0.5464540
                  0.7884750              0.8022910
                  0.3599820              0.4583040
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            S    7   1.00
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                 17.0981000              0.0096310
                 10.6875000             -0.0390430
                  3.3913400              0.1847170
                  0.7884750             -0.3584690
                  0.3599820             -0.3208280
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            S    7   1.00
                 53.4460000              0.0028110
                 17.0981000             -0.0412920
                 10.6875000              0.1148910
                  3.3913400             -0.4348090
                  0.7884750              1.4174320
                  0.3599820             -0.7286190
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            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                  9.9011600              0.0214360
                  4.4181900             -0.1604130
                  1.0931000              0.4543260
                  0.5187860              0.4991190
                  0.2363630              0.1777830
                  0.0847070              0.0104040
            P    6   1.00
                  9.9011600             -0.0058310
                  4.4181900              0.0481520
                  1.0931000             -0.1600800
                  0.5187860             -0.2201350
                  0.2363630              0.0355150
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            P    6   1.00
                  9.9011600             -0.0078290
                  4.4181900              0.0660080
                  1.0931000             -0.2113740
                  0.5187860             -0.3575490
                  0.2363630              0.1703870
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            P    1   1.00
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            P    1   1.00
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            D    5   1.00
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                  1.5708900              0.1278490
                  0.6923540              0.3219090
                  0.2904140              0.3998190
                  0.1158780              0.3194760
            D    5   1.00
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                  1.5708900             -0.1579890
                  0.6923540             -0.3979000
                  0.2904140             -0.2555990
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            D    1   1.00
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            D    1   1.00
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            F    1   1.00
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            F    1   1.00
                  0.0891000              1.0000000
            ****
            -Nb     0
            S    7   1.00
                 80.8096000              0.0008890
                 17.9220000             -0.0347930
                 11.2050000              0.1389100
                  3.6990100             -0.5655680
                  0.8712090              0.8147210
                  0.3974440              0.4547970
                  0.0854690              0.0200510
            S    7   1.00
                 80.8096000             -0.0002000
                 17.9220000              0.0093020
                 11.2050000             -0.0414910
                  3.6990100              0.1923710
                  0.8712090             -0.3713520
                  0.3974440             -0.3068350
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            S    7   1.00
                 80.8096000              0.0015640
                 17.9220000             -0.0382840
                 11.2050000              0.1209450
                  3.6990100             -0.4647790
                  0.8712090              1.5031600
                  0.3974440             -0.8262330
                  0.0854690             -1.5845850
            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                 10.6457000              0.0234360
                  4.8235100             -0.1683110
                  1.2030900              0.4693810
                  0.5695080              0.4980520
                  0.2569700              0.1675400
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            P    6   1.00
                 10.6457000             -0.0064960
                  4.8235100              0.0513810
                  1.2030900             -0.1706080
                  0.5695080             -0.2198720
                  0.2569700              0.0561670
                  0.0929460              0.6165950
            P    6   1.00
                 10.6457000             -0.0091300
                  4.8235100              0.0732300
                  1.2030900             -0.2370360
                  0.5695080             -0.3685640
                  0.2569700              0.2364390
                  0.0929460              0.8267330
            P    1   1.00
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            P    1   1.00
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            D    5   1.00
                  4.5456300             -0.0104650
                  1.8272300              0.1305530
                  0.8257640              0.3347580
                  0.3551560              0.4020270
                  0.1447240              0.3008350
            D    5   1.00
                  4.5456300              0.0105280
                  1.8272300             -0.1615000
                  0.8257640             -0.4113720
                  0.3551560             -0.2117820
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            D    1   1.00
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            D    1   1.00
                  0.0204000              1.0000000
            F    1   1.00
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            F    1   1.00
                  0.1387000              1.0000000
            ****
            -Mo     0
            S    7   1.00
                106.9780000              0.0007350
                 18.8824000             -0.0350900
                 11.8077000              0.1473480
                  4.0211800             -0.5833630
                  0.9568160              0.8256350
                  0.4356920              0.4523110
                  0.0925180              0.0190550
            S    7   1.00
                106.9780000             -0.0001760
                 18.8824000              0.0093320
                 11.8077000             -0.0438110
                  4.0211800              0.1972320
                  0.9568160             -0.3773110
                  0.4356920             -0.2939670
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            S    7   1.00
                106.9780000              0.0011660
                 18.8824000             -0.0376070
                 11.8077000              0.1259800
                  4.0211800             -0.4752370
                  0.9568160              1.4989830
                  0.4356920             -0.8223450
                  0.0925180             -1.5606240
            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                 11.4118000              0.0253450
                  5.2453500             -0.1752130
                  1.3188400              0.4812720
                  0.6229830              0.4972610
                  0.2791080              0.1595550
                  0.1005260              0.0075430
            P    6   1.00
                 11.4118000             -0.0070220
                  5.2453500              0.0533390
                  1.3188400             -0.1756430
                  0.6229830             -0.2162130
                  0.2791080              0.0679580
                  0.1005260              0.6128160
            P    6   1.00
                 11.4118000             -0.0104200
                  5.2453500              0.0798670
                  1.3188400             -0.2629000
                  0.6229830             -0.3651840
                  0.2791080              0.2866730
                  0.1005260              0.8002580
            P    1   1.00
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            P    1   1.00
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            D    5   1.00
                  5.2576100             -0.0147610
                  2.1046200              0.1319820
                  0.9582010              0.3470860
                  0.4140470              0.4054710
                  0.1684500              0.2880580
            D    5   1.00
                  5.2576100              0.0154390
                  2.1046200             -0.1606210
                  0.9582010             -0.4232290
                  0.4140470             -0.1923390
                  0.1684500              0.5314590
            D    1   1.00
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            D    1   1.00
                  0.0231000              1.0000000
            F    1   1.00
                  0.6007000              1.0000000
            F    1   1.00
                  0.1850000              1.0000000
            ****
            -Tc     0
            S    7   1.00
                132.6560000              0.0006860
                 19.8986000             -0.0360010
                 12.4450000              0.1564650
                  4.3605000             -0.5995730
                  1.0443600              0.8357100
                  0.4741590              0.4490550
                  0.0987360              0.0183780
            S    7   1.00
                132.6560000             -0.0001680
                 19.8986000              0.0093110
                 12.4450000             -0.0455350
                  4.3605000              0.1986020
                  1.0443600             -0.3749740
                  0.4741590             -0.2817600
                  0.0987360              0.6329980
            S    7   1.00
                132.6560000              0.0009800
                 19.8986000             -0.0378410
                 12.4450000              0.1317670
                  4.3605000             -0.4834180
                  1.0443600              1.4848540
                  0.4741590             -0.8047310
                  0.0987360             -1.5511910
            S    1   1.00
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            S    1   1.00
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            P    6   1.00
                 12.1789000              0.0273140
                  5.6848400             -0.1814030
                  1.4398300              0.4908910
                  0.6789090              0.4965410
                  0.3025150              0.1532990
                  0.1073070              0.0067000
            P    6   1.00
                 12.1789000             -0.0074300
                  5.6848400              0.0541370
                  1.4398300             -0.1762270
                  0.6789090             -0.2096540
                  0.3025150              0.0734980
                  0.1073070              0.6070490
            P    6   1.00
                 12.1789000             -0.0116300
                  5.6848400              0.0854050
                  1.4398300             -0.2844050
                  0.6789090             -0.3578760
                  0.3025150              0.3260330
                  0.1073070              0.7801240
            P    1   1.00
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            P    1   1.00
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            D    5   1.00
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                  2.3642400              0.1344070
                  1.0887100              0.3547260
                  0.4740600              0.4044790
                  0.1936070              0.2788770
            D    5   1.00
                  5.7601300              0.0169910
                  2.3642400             -0.1548960
                  1.0887100             -0.4281920
                  0.4740600             -0.1789920
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            D    1   1.00
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            D    1   1.00
                  0.0264000              1.0000000
            F    1   1.00
                  0.7228000              1.0000000
            F    1   1.00
                  0.2272000              1.0000000
            ****
            -Ru     0
            S    7   1.00
                159.3720000              0.0006730
                 20.9016000             -0.0371610
                 13.0741000              0.1665170
                  4.7147400             -0.6159540
                  1.1361200              0.8428300
                  0.5154640              0.4477630
                  0.1067670              0.0184450
            S    7   1.00
                159.3720000             -0.0001690
                 20.9016000              0.0093920
                 13.0741000             -0.0477130
                  4.7147400              0.2011130
                  1.1361200             -0.3734210
                  0.5154640             -0.2738590
                  0.1067670              0.6093840
            S    7   1.00
                159.3720000              0.0008950
                 20.9016000             -0.0396350
                 13.0741000              0.1442430
                  4.7147400             -0.5192870
                  1.1361200              1.5854040
                  0.5154640             -0.9082030
                  0.1067670             -1.4720020
            S    1   1.00
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            S    1   1.00
                  0.0144000              1.0000000
            P    6   1.00
                 12.8738000              0.0299680
                  6.1475000             -0.1879300
                  1.5652400              0.4999900
                  0.7361940              0.4957320
                  0.3263170              0.1475150
                  0.1124070              0.0060880
            P    6   1.00
                 12.8738000             -0.0078010
                  6.1475000              0.0536560
                  1.5652400             -0.1719400
                  0.7361940             -0.1991700
                  0.3263170              0.0744110
                  0.1124070              0.5971370
            P    6   1.00
                 12.8738000             -0.0135020
                  6.1475000              0.0937330
                  1.5652400             -0.3159100
                  0.7361940             -0.3618000
                  0.3263170              0.4008770
                  0.1124070              0.7537660
            P    1   1.00
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            P    1   1.00
                  0.0137000              1.0000000
            D    5   1.00
                  6.2126500             -0.0245970
                  2.7853900              0.1273340
                  1.2685100              0.3570810
                  0.5517900              0.4082070
                  0.2247310              0.2812400
            D    5   1.00
                  6.2126500              0.0261160
                  2.7853900             -0.1459400
                  1.2685100             -0.4425210
                  0.5517900             -0.1690200
                  0.2247310              0.5052370
            D    1   1.00
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            D    1   1.00
                  0.0302000              1.0000000
            F    1   1.00
                  0.8500000              1.0000000
            F    1   1.00
                  0.2719000              1.0000000
            ****
            -Rh     0
            S    7   1.00
                184.6660000              0.0006920
                 21.9974000             -0.0383930
                 13.7616000              0.1760190
                  5.0872000             -0.6299250
                  1.2294000              0.8495440
                  0.5568140              0.4457290
                  0.1140670              0.0182040
            S    7   1.00
                184.6660000             -0.0001780
                 21.9974000              0.0094560
                 13.7616000             -0.0494720
                  5.0872000              0.2018670
                  1.2294000             -0.3698090
                  0.5568140             -0.2653310
                  0.1140670              0.5891540
            S    7   1.00
                184.6660000              0.0008370
                 21.9974000             -0.0402860
                 13.7616000              0.1506490
                  5.0872000             -0.5268510
                  1.2294000              1.5723820
                  0.5568140             -0.8876430
                  0.1140670             -1.4709450
            S    1   1.00
                  0.0414150              1.0000000
            S    1   1.00
                  0.0150000              1.0000000
            P    6   1.00
                 13.6985000              0.0318210
                  6.6247600             -0.1930280
                  1.6961300              0.5062420
                  0.7973510              0.4949020
                  0.3520340              0.1440300
                  0.1233420              0.0056080
            P    6   1.00
                 13.6985000             -0.0085830
                  6.6247600              0.0568110
                  1.6961300             -0.1801720
                  0.7973510             -0.2034110
                  0.3520340              0.0848180
                  0.1233420              0.6010570
            P    6   1.00
                 13.6985000             -0.0151640
                  6.6247600              0.1011250
                  1.6961300             -0.3456410
                  0.7973510             -0.3454850
                  0.3520340              0.4221020
                  0.1233420              0.7304790
            P    1   1.00
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            P    1   1.00
                  0.0151000              1.0000000
            D    5   1.00
                 18.7370000              0.0064810
                 11.7046000             -0.0139420
                  2.2555800              0.2506820
                  0.9494110              0.4511110
                  0.3661640              0.3839990
            D    5   1.00
                 18.7370000             -0.0075900
                 11.7046000              0.0162940
                  2.2555800             -0.3347730
                  0.9494110             -0.4463960
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            D    1   1.00
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            D    1   1.00
                  0.0420000              1.0000000
            F    1   1.00
                  0.9936000              1.0000000
            F    1   1.00
                  0.3222000              1.0000000
            ****
            -Pd     0
            S    7   1.00
                208.1230000              0.0007270
                 22.8525000             -0.0409280
                 14.2986000              0.1922850
                  5.4880100             -0.6501040
                  1.3253200              0.8565530
                  0.5989570              0.4438760
                  0.1209830              0.0178500
            S    7   1.00
                208.1230000             -0.0001890
                 22.8525000              0.0098180
                 14.2986000             -0.0528760
                  5.4880100              0.2035110
                  1.3253200             -0.3639350
                  0.5989570             -0.2582190
                  0.1209830              0.5704320
            S    7   1.00
                208.1230000              0.0008000
                 22.8525000             -0.0417810
                 14.2986000              0.1593620
                  5.4880100             -0.5231230
                  1.3253200              1.4917730
                  0.5989570             -0.7916960
                  0.1209830             -1.5172540
            S    1   1.00
                  0.0434590              1.0000000
            S    1   1.00
                  0.0156000              1.0000000
            P    6   1.00
                 14.0509000              0.0379970
                  7.1390600             -0.2040770
                  1.8300700              0.5137680
                  0.8583350              0.4942400
                  0.3772750              0.1402910
                  0.1256960              0.0051570
            P    6   1.00
                 14.0509000             -0.0093130
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                  0.4340380             -0.3195670
                  0.1050310              0.6651050
            S    7   1.00
                 29.8670000              0.0324720
                 18.7203000             -0.1723550
                 11.7533000              0.3341840
                  4.5708900             -0.5725580
                  0.9478400              1.3652610
                  0.4340380             -0.6032250
                  0.1050310             -1.7315730
            S    1   1.00
                  0.0389480              1.0000000
            S    1   1.00
                  0.0144000              1.0000000
            P    6   1.00
                  7.3652400              0.1796820
                  4.7544000             -0.5211000
                  2.9959500              0.1911040
                  0.9941230              0.6464550
                  0.4196000              0.4240400
                  0.1182390              0.0425600
            P    6   1.00
                  7.3652400             -0.0508780
                  4.7544000              0.1495500
                  2.9959500             -0.0507540
                  0.9941230             -0.2483790
                  0.4196000             -0.1478010
                  0.1182390              0.5415390
            P    6   1.00
                  7.3652400             -0.0697670
                  4.7544000              0.2016550
                  2.9959500             -0.0482900
                  0.9941230             -0.4247200
                  0.4196000             -0.1275720
                  0.1182390              0.9415430
            P    1   1.00
                  0.0401010              1.0000000
            P    1   1.00
                  0.0136000              1.0000000
            D    5   1.00
                  7.5616000              0.0178690
                  4.7408700             -0.0661360
                  1.1697500              0.2554580
                  0.4793100              0.4454920
                  0.1837040              0.4029670
            D    5   1.00
                  7.5616000             -0.0205840
                  4.7408700              0.0780240
                  1.1697500             -0.3544000
                  0.4793100             -0.5155940
                  0.1837040              0.4207610
            D    1   1.00
                  0.0644090              1.0000000
            D    1   1.00
                  0.0226000              1.0000000
            F    1   1.00
                  0.3735000              1.0000000
            F    1   1.00
                  0.1286000              1.0000000
            ****
            -W     0
            S    7   1.00
                 31.1844000              0.0268990
                 19.5385000             -0.1892380
                 12.2602000              0.4339650
                  4.7203700             -0.8043720
                  1.0095700              0.9015400
                  0.4634560              0.4101950
                  0.1137920              0.0110440
            S    7   1.00
                 31.1844000             -0.0086330
                 19.5385000              0.0609770
                 12.2602000             -0.1418640
                  4.7203700              0.2797320
                  1.0095700             -0.4285050
                  0.4634560             -0.3050150
                  0.1137920              0.6713040
            S    7   1.00
                 31.1844000              0.0314780
                 19.5385000             -0.1676990
                 12.2602000              0.3282920
                  4.7203700             -0.5865250
                  1.0095700              1.4154490
                  0.4634560             -0.6488270
                  0.1137920             -1.6892530
            S    1   1.00
                  0.0416420              1.0000000
            S    1   1.00
                  0.0152000              1.0000000
            P    6   1.00
                  7.7873800              0.1852090
                  5.0493000             -0.5283120
                  3.1860200              0.1871580
                  1.0593700              0.6560130
                  0.4491060              0.4179250
                  0.1276250              0.0409650
            P    6   1.00
                  7.7873800             -0.0535080
                  5.0493000              0.1546790
                  3.1860200             -0.0504270
                  1.0593700             -0.2604500
                  0.4491060             -0.1384050
                  0.1276250              0.5459010
            P    6   1.00
                  7.7873800             -0.0749390
                  5.0493000              0.2120220
                  3.1860200             -0.0424460
                  1.0593700             -0.4793750
                  0.4491060             -0.0766750
                  0.1276250              0.9477960
            P    1   1.00
                  0.0427440              1.0000000
            P    1   1.00
                  0.0143000              1.0000000
            D    5   1.00
                  8.3098300              0.0219490
                  5.2246300             -0.0773760
                  1.2952900              0.2632410
                  0.5397610              0.4595460
                  0.2089270              0.3922120
            D    5   1.00
                  8.3098300             -0.0263810
                  5.2246300              0.0952520
                  1.2952900             -0.3960520
                  0.5397610             -0.5079960
                  0.2089270              0.5236000
            D    1   1.00
                  0.0731130              1.0000000
            D    1   1.00
                  0.0256000              1.0000000
            F    1   1.00
                  0.4769000              1.0000000
            F    1   1.00
                  0.1768000              1.0000000
            ****
            -Re     0
            S    7   1.00
                 33.0133000              0.0221330
                 20.6658000             -0.1618310
                 12.9498000              0.3812300
                  4.7782300             -0.7875220
                  1.0858000              0.8980810
                  0.5000250              0.4224690
                  0.1210690              0.0172060
            S    7   1.00
                 33.0133000             -0.0070680
                 20.6658000              0.0530520
                 12.9498000             -0.1282310
                  4.7782300              0.2853960
                  1.0858000             -0.4487810
                  0.5000250             -0.2976680
                  0.1210690              0.6634730
            S    7   1.00
                 33.0133000              0.0274240
                 20.6658000             -0.1468310
                 12.9498000              0.2908580
                  4.7782300             -0.5801000
                  1.0858000              1.4204980
                  0.5000250             -0.6321790
                  0.1210690             -1.6875030
            S    1   1.00
                  0.0438810              1.0000000
            S    1   1.00
                  0.0159000              1.0000000
            P    6   1.00
                  8.6759800              0.1394900
                  5.6538200             -0.3569770
                  1.4063900              0.4818040
                  0.6920560              0.5117960
                  0.3163520              0.1708180
                  0.1093090              0.0097820
            P    6   1.00
                  8.6759800             -0.0412390
                  5.6538200              0.1083450
                  1.4063900             -0.1688840
                  0.6920560             -0.2386860
                  0.3163520              0.0632430
                  0.1093090              0.6102210
            P    6   1.00
                  8.6759800             -0.0651350
                  5.6538200              0.1725300
                  1.4063900             -0.2649320
                  0.6920560             -0.4743410
                  0.3163520              0.3991830
                  0.1093090              0.8030920
            P    1   1.00
                  0.0385810              1.0000000
            P    1   1.00
                  0.0136000              1.0000000
            D    5   1.00
                  8.6719700              0.0171910
                  5.4414200             -0.0665390
                  1.3750800              0.2711570
                  0.5838300              0.4487710
                  0.2293620              0.3778590
            D    5   1.00
                  8.6719700             -0.0203340
                  5.4414200              0.0775390
                  1.3750800             -0.3686920
                  0.5838300             -0.4745880
                  0.2293620              0.4599950
            D    1   1.00
                  0.0808850              1.0000000
            D    1   1.00
                  0.0285000              1.0000000
            F    1   1.00
                  0.5533000              1.0000000
            F    1   1.00
                  0.2126000              1.0000000
            ****
            -Os     0
            S    7   1.00
                 34.5933000              0.0194050
                 21.6442000             -0.1468750
                 13.5521000              0.3551890
                  4.8950800             -0.7883690
                  1.1634600              0.9033000
                  0.5380840              0.4302560
                  0.1306730              0.0181640
            S    7   1.00
                 34.5933000             -0.0059240
                 21.6442000              0.0475810
                 13.5521000             -0.1198590
                  4.8950800              0.2905900
                  1.1634600             -0.4633260
                  0.5380840             -0.2910580
                  0.1306730              0.6489970
            S    7   1.00
                 34.5933000              0.0286790
                 21.6442000             -0.1533520
                 13.5521000              0.3066570
                  4.8950800             -0.6590400
                  1.1634600              1.6880660
                  0.5380840             -0.9098660
                  0.1306730             -1.5178370
            S    1   1.00
                  0.0469820              1.0000000
            S    1   1.00
                  0.0169000              1.0000000
            P    6   1.00
                  9.1259400              0.1316100
                  5.8907300             -0.3487910
                  1.4397800              0.5276330
                  0.6929760              0.5000040
                  0.3084380              0.1387070
                  0.1086800              0.0055910
            P    6   1.00
                  9.1259400             -0.0379630
                  5.8907300              0.1036120
                  1.4397800             -0.1857190
                  0.6929760             -0.2213770
                  0.3084380              0.0960590
                  0.1086800              0.6029380
            P    6   1.00
                  9.1259400             -0.0676070
                  5.8907300              0.1858450
                  1.4397800             -0.3480470
                  0.6929760             -0.4511480
                  0.3084380              0.5586130
                  0.1086800              0.7068530
            P    1   1.00
                  0.0381830              1.0000000
            P    1   1.00
                  0.0134000              1.0000000
            D    5   1.00
                  9.3395000              0.0158420
                  5.8557100             -0.0635100
                  1.4647600              0.2828700
                  0.6312200              0.4507810
                  0.2506620              0.3664550
            D    5   1.00
                  9.3395000             -0.0209240
                  5.8557100              0.0807150
                  1.4647600             -0.4242800
                  0.6312200             -0.4620180
                  0.2506620              0.5555660
            D    1   1.00
                  0.0891640              1.0000000
            D    1   1.00
                  0.0317000              1.0000000
            F    1   1.00
                  0.6278000              1.0000000
            F    1   1.00
                  0.2478000              1.0000000
            ****
            -Ir     0
            S    7   1.00
                 36.0577000              0.0172890
                 22.5516000             -0.1359910
                 14.1116000              0.3386690
                  5.0447500             -0.7941690
                  1.2441700              0.9080010
                  0.5769240              0.4378070
                  0.1394660              0.0187690
            S    7   1.00
                 36.0577000             -0.0049480
                 22.5516000              0.0431240
                 14.1116000             -0.1138030
                  5.0447500              0.2953180
                  1.2441700             -0.4732180
                  0.5769240             -0.2840000
                  0.1394660              0.6351880
            S    7   1.00
                 36.0577000              0.0290550
                 22.5516000             -0.1546790
                 14.1116000              0.3116730
                  5.0447500             -0.7039290
                  1.2441700              1.8161160
                  0.5769240             -1.0291110
                  0.1394660             -1.4393180
            S    1   1.00
                  0.0497400              1.0000000
            S    1   1.00
                  0.0177000              1.0000000
            P    6   1.00
                  9.5858000              0.1256510
                  6.1408800             -0.3433060
                  1.4976000              0.5536780
                  0.7141440              0.4910420
                  0.3120660              0.1228370
                  0.1151600              0.0033780
            P    6   1.00
                  9.5858000             -0.0379390
                  6.1408800              0.1069870
                  1.4976000             -0.2083670
                  0.7141440             -0.2217720
                  0.3120660              0.1266520
                  0.1151600              0.6103680
            P    6   1.00
                  9.5858000             -0.0740030
                  6.1408800              0.2101790
                  1.4976000             -0.4612670
                  0.7141440             -0.3768670
                  0.3120660              0.6521120
                  0.1151600              0.6073860
            P    1   1.00
                  0.0412770              1.0000000
            P    1   1.00
                  0.0148000              1.0000000
            D    5   1.00
                  9.9606900              0.0154630
                  6.2430300             -0.0631200
                  1.5631700              0.2923090
                  0.6819400              0.4527480
                  0.2734460              0.3571590
            D    5   1.00
                  9.9606900             -0.0198010
                  6.2430300              0.0777020
                  1.5631700             -0.4252400
                  0.6819400             -0.4331870
                  0.2734460              0.4752470
            D    1   1.00
                  0.0980080              1.0000000
            D    1   1.00
                  0.0351000              1.0000000
            F    1   1.00
                  0.7127000              1.0000000
            F    1   1.00
                  0.2898000              1.0000000
            ****
            -Pt     0
            S    7   1.00
                 37.3750000              0.0156980
                 23.3685000             -0.1285150
                 14.6164000              0.3299960
                  5.2209620             -0.8039770
                  1.3267320              0.9127650
                  0.6163210              0.4444260
                  0.1480680              0.0192250
            S    7   1.00
                 37.3750000             -0.0041400
                 23.3685000              0.0396870
                 14.6164000             -0.1100630
                  5.2209620              0.3003960
                  1.3267320             -0.4809750
                  0.6163210             -0.2769970
                  0.1480680              0.6216130
            S    7   1.00
                 37.3750000              0.0303040
                 23.3685000             -0.1595530
                 14.6164000              0.3222870
                  5.2209620             -0.7469090
                  1.3267320              1.9183060
                  0.6163210             -1.1164460
                  0.1480680             -1.3836520
            S    1   1.00
                  0.0523910              1.0000000
            S    1   1.00
                  0.0185000              1.0000000
            P    6   1.00
                  9.9926800              0.1240460
                  6.3831700             -0.3446320
                  1.5696500              0.5711200
                  0.7427790              0.4873560
                  0.3180200              0.1119590
                  0.1141460              0.0019280
            P    6   1.00
                  9.9926800             -0.0346870
                  6.3831700              0.0999320
                  1.5696500             -0.2018840
                  0.7427790             -0.1984590
                  0.3180200              0.1230340
                  0.1141460              0.5955770
            P    6   1.00
                  9.9926800             -0.0771530
                  6.3831700              0.2234940
                  1.5696500             -0.5228040
                  0.7427790             -0.3298980
                  0.3180200              0.7297730
                  0.1141460              0.5372880
            P    1   1.00
                  0.0398630              1.0000000
            P    1   1.00
                  0.0139000              1.0000000
            D    5   1.00
                 10.4126000              0.0150800
                  6.5226600             -0.0622950
                  1.6643000              0.3006490
                  0.7342080              0.4539610
                  0.2974070              0.3490010
            D    5   1.00
                 10.4126000             -0.0198660
                  6.5226600              0.0796630
                  1.6643000             -0.4687940
                  0.7342080             -0.4051740
                  0.2974070              0.5192890
            D    1   1.00
                  0.1075990              1.0000000
            D    1   1.00
                  0.0389000              1.0000000
            F    1   1.00
                  0.8018000              1.0000000
            F    1   1.00
                  0.3357000              1.0000000
            ****
            -Au     0
            S    8   1.00
                 38.0008000              0.0200090
                 23.9725000             -0.1516790
                 15.2182000              0.3639600
                  5.5399900             -0.8213260
                  1.3855100              0.9366410
                  0.6424610              0.4235270
                  0.1564960              0.0162500
                  0.0549100             -0.0009780
            S    8   1.00
                 38.0008000             -0.0053040
                 23.9725000              0.0463180
                 15.2182000             -0.1199400
                  5.5399900              0.3040620
                  1.3855100             -0.4945010
                  0.6424610             -0.2555160
                  0.1564960              0.6091630
                  0.0549100              0.5977670
            S    8   1.00
                 38.0008000              0.0323400
                 23.9725000             -0.1717620
                 15.2182000              0.3395030
                  5.5399900             -0.7461790
                  1.3855100              1.9174980
                  0.6424610             -1.1299310
                  0.1564960             -1.3662840
                  0.0549100              1.4423910
            S    1   1.00
                  0.0549100              1.0000000
            S    1   1.00
                  0.0193000              1.0000000
            P    7   1.00
                 10.3092000              0.1282170
                  6.6276500             -0.3537900
                  1.6744700              0.5662110
                  0.8011160              0.4931710
                  0.3468790              0.1137750
                  0.1227010              0.0025340
                  0.0424280              0.0006790
            P    7   1.00
                 10.3092000             -0.0358850
                  6.6276500              0.1028900
                  1.6744700             -0.2009880
                  0.8011160             -0.2010450
                  0.3468790              0.1165490
                  0.1227010              0.5949690
                  0.0424280              0.4555200
            P    7   1.00
                 10.3092000             -0.0772420
                  6.6276500              0.2226110
                  1.6744700             -0.4953530
                  0.8011160             -0.3607470
                  0.3468790              0.7100000
                  0.1227010              0.5688390
                  0.0424280              0.0011930
            P    1   1.00
                  0.0424280              1.0000000
            P    1   1.00
                  0.0147000              1.0000000
            D    6   1.00
                 11.0027000              0.0164670
                  6.8916600             -0.0680130
                  1.8080800              0.2994920
                  0.8210510              0.4543030
                  0.3441610              0.3442240
                  0.1297430              0.1212560
            D    6   1.00
                 11.0027000             -0.0236280
                  6.8916600              0.0956720
                  1.8080800             -0.5412940
                  0.8210510             -0.3955330
                  0.3441610              0.6191650
                  0.1297430              0.4682760
            D    1   1.00
                  0.1297430              1.0000000
            D    1   1.00
                  0.0489000              1.0000000
            F    1   1.00
                  0.8919000              1.0000000
            F    1   1.00
                  0.3789000              1.0000000
            ****
            -Hg     0
            S    8   1.00
                 41.4804000              0.0100720
                 22.5328000             -0.1147810
                 14.0790000              0.3564080
                  5.7247400             -0.8484430
                  1.4794800              0.9405960
                  0.6882660              0.4353290
                  0.1641810              0.0131780
                  0.0572230             -0.0023140
            S    8   1.00
                 41.4804000              0.0020320
                 22.5328000             -0.0323140
                 14.0790000              0.1153500
                  5.7247400             -0.3177630
                  1.4794800              0.5135230
                  0.6882660              0.2500500
                  0.1641810             -0.6488410
                  0.0572230             -0.5599430
            S    8   1.00
                 41.4804000              0.0218280
                 22.5328000             -0.1555640
                 14.0790000              0.3860250
                  5.7247400             -0.8961040
                  1.4794800              2.3321950
                  0.6882660             -1.5976600
                  0.1641810             -1.0536460
                  0.0572230              1.2895360
            S    1   1.00
                  0.0572230              1.0000000
            S    1   1.00
                  0.0199000              1.0000000
            P    7   1.00
                 10.5805000              0.1286920
                  6.8053900             -0.3608420
                  1.7901600              0.5641170
                  0.8622610              0.5002740
                  0.3752770              0.1137850
                  0.1284210              0.0029390
                  0.0434470              0.0004880
            P    7   1.00
                 10.5805000             -0.0344430
                  6.8053900              0.1009290
                  1.7901600             -0.1924390
                  0.8622610             -0.1960690
                  0.3752770              0.1042040
                  0.1284210              0.5873870
                  0.0434470              0.4727830
            P    7   1.00
                 10.5805000              0.0714680
                  6.8053900             -0.2108590
                  1.7901600              0.4452040
                  0.8622610              0.3916080
                  0.3752770             -0.6670830
                  0.1284210             -0.6195740
                  0.0434470             -0.0009090
            P    1   1.00
                  0.0434470              1.0000000
            P    1   1.00
                  0.0147000              1.0000000
            D    6   1.00
                 11.5841000              0.0167290
                  7.2487900             -0.0695580
                  1.9366200              0.3034370
                  0.8987480              0.4548780
                  0.3869310              0.3368080
                  0.1504660              0.1130160
            D    6   1.00
                 11.5841000             -0.0249840
                  7.2487900              0.1041030
                  1.9366200             -0.6169860
                  0.8987480             -0.3538260
                  0.3869310              0.6872800
                  0.1504660              0.3930900
            D    1   1.00
                  0.1504660              1.0000000
            D    1   1.00
                  0.0585000              1.0000000
            F    1   1.00
                  0.9974000              1.0000000
            F    1   1.00
                  0.4377000              1.0000000
            ****
            -Tl     0
            S    8   1.00
                 36.1096000              0.0229790
                 22.5732000             -0.1728970
                 14.1144000              0.4807030
                  6.1597600             -0.9532140
                  1.5706900              0.9608670
                  0.7459610              0.4319720
                  0.1958840              0.0131990
                  0.0710030             -0.0021060
            S    8   1.00
                 36.1096000              0.0059010
                 22.5732000             -0.0544410
                 14.1144000              0.1709120
                  6.1597600             -0.3868060
                  1.5706900              0.5717530
                  0.7459610              0.2895580
                  0.1958840             -0.7163850
                  0.0710030             -0.5289600
            S    1   1.00
                  0.1958840              1.0000000
            S    1   1.00
                  0.0710030              1.0000000
            S    1   1.00
                  0.0206000              1.0000000
            P    6   1.00
                 10.3856000              0.1621170
                  7.0093900             -0.4046950
                  1.7768800              0.6949780
                  0.7479420              0.4664960
                  0.1768080              0.0280130
                  0.0515320             -0.0041730
            P    6   1.00
                 10.3856000             -0.0391990
                  7.0093900              0.1017260
                  1.7768800             -0.2199420
                  0.7479420             -0.1194500
                  0.1768080              0.4597680
                  0.0515320              0.6763890
            P    1   1.00
                  0.0515320              1.0000000
            P    1   1.00
                  0.0130000              1.0000000
            D    6   1.00
                 10.9087000              0.0217120
                  6.8364900             -0.0832690
                  1.9974900              0.3418070
                  0.9144720              0.4833160
                  0.3895180              0.3047550
                  0.1501000              0.0649830
            D    1   1.00
                  0.1501000              1.0000000
            D    1   1.00
                  0.0437000              1.0000000
            ****
            -Pb     0
            S    8   1.00
                 37.4583000              0.0248240
                 23.3170000             -0.1810620
                 14.5759000              0.5007060
                  6.4337600             -0.9797370
                  1.6671900              0.9666300
                  0.8077320              0.4364870
                  0.2270840              0.0136860
                  0.0842520             -0.0020210
            S    8   1.00
                 37.4583000              0.0067850
                 23.3170000             -0.0601870
                 14.5759000              0.1889710
                  6.4337600             -0.4248380
                  1.6671900              0.6220350
                  0.8077320              0.3160880
                  0.2270840             -0.7594740
                  0.0842520             -0.5151310
            S    1   1.00
                  0.2270840              1.0000000
            S    1   1.00
                  0.0842520              1.0000000
            S    1   1.00
                  0.0278000              1.0000000
            P    6   1.00
                 10.6186000              0.1701740
                  7.1878100             -0.4241790
                  1.8943900              0.6934430
                  0.8167090              0.4737730
                  0.2036880              0.0290470
                  0.0649730             -0.0043860
            P    6   1.00
                 10.6186000             -0.0479540
                  7.1878100              0.1245560
                  1.8943900             -0.2597760
                  0.8167090             -0.1414800
                  0.2036880              0.5317690
                  0.0649730              0.6087590
            P    1   1.00
                  0.0649730              1.0000000
            P    1   1.00
                  0.0197000              1.0000000
            D    6   1.00
                 13.7266000              0.0107870
                  6.9898300             -0.0666500
                  2.1735200              0.3342590
                  1.0281200              0.4826840
                  0.4558570              0.3004140
                  0.1822000              0.0632580
            D    1   1.00
                  0.1822000              1.0000000
            D    1   1.00
                  0.0609000              1.0000000
            ****
            -Bi     0
            S    8   1.00
                211.8210000              0.0010880
                 21.3262000             -0.1058620
                 13.3654000              0.5308080
                  6.9461000             -1.0502650
                  1.7122900              0.9958560
                  0.8391070              0.3989520
                  0.2553640              0.0117780
                  0.0967000             -0.0014700
            S    8   1.00
                211.8210000              0.0004220
                 21.3262000             -0.0385370
                 13.3654000              0.2172380
                  6.9461000             -0.4810970
                  1.7122900              0.7015950
                  0.8391070              0.2905200
                  0.2553640             -0.7997780
                  0.0967000             -0.4961310
            S    1   1.00
                  0.2553640              1.0000000
            S    1   1.00
                  0.0967000              1.0000000
            S    1   1.00
                  0.0317000              1.0000000
            P    6   1.00
                 11.0644000              0.1672490
                  7.4500000             -0.4252620
                  2.0106900              0.6925250
                  0.8883210              0.4753740
                  0.2363690              0.0298590
                  0.0792900             -0.0044930
            P    6   1.00
                 11.0644000             -0.0522010
                  7.4500000              0.1390830
                  2.0106900             -0.2935560
                  0.8883210             -0.1585740
                  0.2363690              0.5743620
                  0.0792900              0.5726780
            P    1   1.00
                  0.0792900              1.0000000
            P    1   1.00
                  0.0254000              1.0000000
            D    6   1.00
                 16.2461000              0.0078080
                  6.9836300             -0.0668310
                  2.3747600              0.3241400
                  1.1537200              0.4858310
                  0.5259740              0.3010560
                  0.2151000              0.0631960
            D    1   1.00
                  0.2151000              1.0000000
            D    1   1.00
                  0.0745000              1.0000000
            ****
            -Po     0
            S    8   1.00
                295.3900000              0.0013830
                 21.2683000             -0.1050610
                 13.3379000              0.5914250
                  7.3652100             -1.1156970
                  1.7892000              1.0191620
                  0.8849940              0.3798790
                  0.2857870              0.0107810
                  0.1093240             -0.0011440
            S    8   1.00
                295.3900000              0.0006830
                 21.2683000             -0.0385730
                 13.3379000              0.2519580
                  7.3652100             -0.5330160
                  1.7892000              0.7669010
                  0.8849940              0.2818780
                  0.2857870             -0.8394770
                  0.1093240             -0.4792720
            S    1   1.00
                  0.2857870              1.0000000
            S    1   1.00
                  0.1093240              1.0000000
            S    1   1.00
                  0.0359000              1.0000000
            P    6   1.00
                 11.5069000              0.1663640
                  7.7299100             -0.4272350
                  2.1189400              0.6969640
                  0.9553230              0.4713590
                  0.2683520              0.0299870
                  0.0884940             -0.0034870
            P    6   1.00
                 11.5069000             -0.0559100
                  7.7299100              0.1511230
                  2.1189400             -0.3261600
                  0.9553230             -0.1614090
                  0.2683520              0.6016150
                  0.0884940              0.5559720
            P    1   1.00
                  0.0884940              1.0000000
            P    1   1.00
                  0.0278000              1.0000000
            D    6   1.00
                 18.7130000              0.0066940
                  7.0570800             -0.0671040
                  2.5506200              0.3257980
                  1.2506900              0.4957630
                  0.5742560              0.2931060
                  0.2330000              0.0541620
            D    1   1.00
                  0.2330000              1.0000000
            D    1   1.00
                  0.0895000              1.0000000
            ****
            -At     0
            S    8   1.00
                304.0310000              0.0010310
                 22.4085000             -0.1018690
                 14.0490000              0.5632730
                  7.5895000             -1.1045120
                  1.8949400              1.0263640
                  0.9523580              0.3833240
                  0.3170410              0.0113590
                  0.1224900             -0.0011400
            S    8   1.00
                304.0310000              0.0004960
                 22.4085000             -0.0387430
                 14.0490000              0.2490070
                  7.5895000             -0.5516910
                  1.8949400              0.8155580
                  0.9523580              0.2868020
                  0.3170410             -0.8682780
                  0.1224900             -0.4694960
            S    1   1.00
                  0.3170410              1.0000000
            S    1   1.00
                  0.1224900              1.0000000
            S    1   1.00
                  0.0404000              1.0000000
            P    6   1.00
                 12.0093000              0.1631810
                  8.0330000             -0.4244130
                  2.2239300              0.7031340
                  1.0213300              0.4641680
                  0.3012660              0.0302600
                  0.0999030             -0.0026180
            P    6   1.00
                 12.0093000             -0.0583630
                  8.0330000              0.1606310
                  2.2239300             -0.3589420
                  1.0213300             -0.1621230
                  0.3012660              0.6248880
                  0.0999030              0.5397840
            P    1   1.00
                  0.0999030              1.0000000
            P    1   1.00
                  0.0313000              1.0000000
            D    6   1.00
                 21.3084000              0.0061410
                  7.0207600             -0.0706690
                  2.7689800              0.3190200
                  1.3731400              0.5044700
                  0.6368040              0.2924810
                  0.2593000              0.0514950
            D    1   1.00
                  0.2593000              1.0000000
            D    1   1.00
                  0.1073000              1.0000000
            ****
            -Rn     0
            S    8   1.00
                383.5850000              0.0015720
                 23.2936000             -0.0761810
                 14.6096000              0.4785080
                  7.7319900             -1.0439020
                  1.9942400              1.0190710
                  1.0240700              0.3914520
                  0.3454220              0.0127820
                  0.1350810             -0.0012970
            S    8   1.00
                383.5850000              0.0009020
                 23.2936000             -0.0265350
                 14.6096000              0.2148510
                  7.7319900             -0.5453780
                  1.9942400              0.8694020
                  1.0240700              0.2728620
                  0.3454220             -0.8929670
                  0.1350810             -0.4539150
            S    1   1.00
                  0.3454220              1.0000000
            S    1   1.00
                  0.1350810              1.0000000
            S    1   1.00
                  0.0449000              1.0000000
            P    6   1.00
                 12.4992000              0.1629940
                  8.3397600             -0.4262290
                  2.3359100              0.7107760
                  1.0901900              0.4580860
                  0.3348980              0.0292130
                  0.1125460             -0.0031070
            P    6   1.00
                 12.4992000             -0.0609340
                  8.3397600              0.1694830
                  2.3359100             -0.3880550
                  1.0901900             -0.1612760
                  0.3348980              0.6446740
                  0.1125460              0.5255260
            P    1   1.00
                  0.1125460              1.0000000
            P    1   1.00
                  0.0348000              1.0000000
            D    6   1.00
                 24.1705000              0.0058780
                  6.9459900             -0.0765200
                  3.0380900              0.3071660
                  1.5168400              0.5141680
                  0.7091570              0.2972850
                  0.2888000              0.0512000
            D    1   1.00
                  0.2888000              1.0000000
            D    1   1.00
                  0.1251000              1.0000000
            ****
            
            -Y     0
            Y-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      7.85827500           135.13497400
            2      3.38212800            15.41163200
            p-g potential
              4
            2      6.84979100            29.25143700
            2      6.71009200            58.50836300
            2      3.04215900             3.78024300
            2      2.93733000             7.67654700
            d-g potential
              4
            2      5.41631500            11.84991100
            2      5.33341600            17.77810300
            2      1.97621200             2.06238300
            2      1.96111100             3.07565000
            f-g potential
              2
            2      5.02859000            -6.92807800
            2      5.00558200            -9.15509900
            -ZR     0
            ZR-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      8.63652800           150.24299400
            2      3.71763900            18.78003600
            p-g potential
              4
            2      7.62672800            33.19279100
            2      7.45320700            66.38903900
            2      3.35838900             4.62072600
            2      3.22973800             9.26027000
            d-g potential
              4
            2      5.93808600            13.99338300
            2      5.82554400            20.99588200
            2      2.20501900             2.28516600
            2      2.20629200             3.44126000
            f-g potential
              2
            2      4.80021500            -5.23932000
            2      4.79899200            -6.98742400
            -NB     0
            NB-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2      9.37657800           165.15673600
            2      4.04357200            21.82395100
            p-g potential
              4
            2      8.36360900            37.24928400
            2      8.16689800            74.50738900
            2      3.69307500             5.43948600
            2      3.55104700            10.91325200
            d-g potential
              4
            2      6.68910800            15.21454900
            2      6.53719300            22.83350800
            2      2.55111800             3.00005200
            2      2.56789600             4.55373400
            f-g potential
              2
            2      5.56828500            -6.28135400
            2      5.67137200            -8.75564400
            -MO     0
            MO-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     10.09700000           180.07685300
            2      4.37567000            24.71592000
            p-g potential
              4
            2      9.12656400            41.22767800
            2      8.86322300            82.45267000
            2      4.04494800             6.34509200
            2      3.86665700            12.45842300
            d-g potential
              4
            2      7.53575400            19.30874400
            2      7.27897600            28.97767400
            2      2.76320500             3.18951600
            2      2.77208500             4.70016900
            f-g potential
              2
            2      6.30663300            -7.17888800
            2      6.35644800            -9.74597800
            -TC     0
            TC-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     10.79936900           195.09130300
            2      4.70725700            27.34041300
            p-g potential
              4
            2      9.82669900            45.06081200
            2      9.56111500            90.11729500
            2      4.37857800             7.07051700
            2      4.19090700            14.04801900
            d-g potential
              4
            2      8.33604500            21.65775500
            2      8.24453300            32.47195900
            2      3.09370700             3.78952500
            2      3.16872200             6.05343000
            f-g potential
              2
            2      7.04094000            -7.99562300
            2      7.06947300           -10.74569600
            -RU     0
            RU-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     11.50059000           209.78649300
            2      5.06857500            30.21430700
            p-g potential
              4
            2     10.53263400            48.75124400
            2     10.19201000            97.49652900
            2      4.73489200             7.86018800
            2      4.50906500            15.32975100
            d-g potential
              4
            2      8.87797700            26.96750600
            2      8.76612200            40.43230300
            2      3.17019600             3.34075800
            2      3.22885100             5.25635200
            f-g potential
              2
            2      7.82024900            -8.84752500
            2      7.83964700           -11.83551800
            -RH     0
            RH-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.19481600           225.31205400
            2      5.40513700            32.44158200
            p-g potential
              4
            2     11.28075500            52.87282600
            2     10.92724800           105.74552600
            2      5.09011700             8.61934400
            2      4.85183200            16.97345900
            d-g potential
              4
            2      9.13633700            25.10850100
            2      8.96480800            37.69573100
            2      3.64361200             4.20258400
            2      3.63600700             6.29279000
            f-g potential
              2
            2      8.61622800            -9.67356800
            2      8.62943500           -12.89984700
            -PD     0
            PD-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.79882500           240.26278900
            2      5.80052800            34.72996100
            p-g potential
              4
            2     11.87469700            56.74692900
            2     11.47433500           113.44441700
            2      5.51599900             9.34563900
            2      5.24804300            18.34544700
            d-g potential
              4
            2      8.50221200            28.59555400
            2      7.98332400            43.45392100
            2      3.10762800             1.85228600
            2      2.47673400             1.40676500
            f-g potential
              2
            2      9.67957100           -10.98725500
            2      9.69134900           -14.62619000
            -AG     0
            AG-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     12.5677140            255.0547710
            2      6.9976620             36.9833930
            p-g potential
              4
            2     11.3164960             60.7157050
            2     10.9580630            121.4438890
            2      7.1114000             10.1718660
            2      6.7733190             20.4865640
            d-g potential
              4
            2      8.9284370             29.5049380
            2     11.1025670             44.0187360
            2      5.5432120              5.3683330
            2      3.9288350              7.4083750
            f-g potential
              2
            2     11.0129130            -12.6234030
            2     11.0198980            -16.7643270
            -CD     0
            CD-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     13.3551760            270.0394480
            2      7.3083780             38.8777660
            p-g potential
              4
            2     12.6597280             64.6074700
            2     12.2896390            129.2194450
            2      6.7861760             10.6225580
            2      6.4007430             21.2650460
            d-g potential
              4
            2     11.1617220             31.6639650
            2     11.2196150             47.4892160
            2      4.5377330              5.1862000
            2      4.3357270              7.5660630
            f-g potential
              2
            2     11.4789860            -12.6327850
            2     11.4870270            -16.7601710
            -IN     0
            IN-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     15.3928220            281.1223500
            2      8.0558640             61.9014700
            p-g potential
              4
            2     13.9286720             67.4621540
            2     13.3472340            134.9492500
            2      7.6141320             14.7461400
            2      7.3183650             29.6392620
            d-g potential
              4
            2     14.0347150             35.4932540
            2     14.5116160             53.1787730
            2      5.5505500              9.1772810
            2      5.0594150             12.3924100
            f-g potential
              2
            2     12.5390560            -13.7280780
            2     12.5525610            -18.2068660
            -SN     0
            SN-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     17.4204140            279.9886820
            2      7.6311550             62.3778100
            p-g potential
              4
            2     16.1310240             66.1625230
            2     15.6280770            132.1743960
            2      7.3256080             16.3394170
            2      6.9425190             32.4889590
            d-g potential
              4
            2     15.5149760             36.3874410
            2     15.1881600             54.5078410
            2      5.4560240              8.6968230
            2      5.3631050             12.8402080
            f-g potential
              2
            2     12.2823480            -12.5763330
            2     12.2721500            -16.5959440
            -SB     0
            SB-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     16.3308650            281.0715810
            2      8.5565420             61.7166040
            p-g potential
              4
            2     14.4703370             67.4573800
            2     13.8161940            134.9335030
            2      8.4249240             14.7163440
            2      8.0927280             29.5185120
            d-g potential
              4
            2     14.8863310             35.4478150
            2     15.1463190             53.1434660
            2      5.9082670              9.1792230
            2      5.5943220             13.2402530
            f-g potential
              2
            2     14.4449780            -15.3668010
            2     14.4492950            -20.2961380
            -TE     0
            TE-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              2
            2     16.8144730            281.0458430
            2      8.7935260             61.6206560
            p-g potential
              4
            2     14.8778010             67.4494640
            2     14.2697310            134.9043040
            2      8.7244350             14.6895470
            2      8.2915150             29.4150630
            d-g potential
              4
            2     15.2050080             35.4320570
            2     15.2258480             53.1356870
            2      6.0717690              9.0698020
            2      5.8047600             13.1223040
            f-g potential
              2
            2     15.2061680            -15.7454500
            2     15.2017020            -20.7424480
            -I     0
            I-ECP     4     28
            g potential
              1
            2      1.00000000             0.00000000
            s-g potential
              3
            2     40.03337600            49.98964900
            2     17.30057600           281.00655600
            2      8.85172000            61.41673900
            p-g potential
              4
            2     15.72014100            67.41623900
            2     15.20822200           134.80769600
            2      8.29418600            14.56654800
            2      7.75394900            28.96842200
            d-g potential
              4
            2     13.81775100            35.53875600
            2     13.58780500            53.33975900
            2      6.94763000             9.71646600
            2      6.96009900            14.97750000
            f-g potential
              4
            2     18.52295000           -20.17661800
            2     18.25103500           -26.08807700
            2      7.55790100            -0.22043400
            2      7.59740400            -0.22164600
            -XE     0
            XE-ECP     4     28
            g potential
              1
            2      1.0000000              0.0000000
            s-g potential
              3
            2     40.0051840             49.9979620
            2     17.8122140            281.0133030
            2      9.3041500             61.5382550
            p-g potential
              4
            2     15.7017720             67.4391420
            2     15.2586080            134.8747110
            2      9.2921840             14.6633000
            2      8.5590030             29.3547300
            d-g potential
              6
            2     15.1856000             35.4369080
            2     14.2845000             53.1957720
            2      7.1218890              9.0462320
            2      6.9919630             13.2236810
            2      0.6239460              0.0848530
            2      0.6472840              0.0441550
            f-g potential
              4
            2     20.8815570            -23.0892950
            2     20.7834430            -30.0744750
            2      5.2533890             -0.2882270
            2      5.3611880             -0.3869240
            -HF     0
            HF-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              3
            2     10.24885600           478.23740400
            4     10.72912700             0.38802400
            2      1.96485600            -1.07123200
            p-h potential
              6
            2      8.68346200           101.04681800
            2      7.91692000           212.19776100
            4      9.37924300             0.13264600
            4      8.24420900             0.45310800
            2      1.59668600            -0.40791400
            2      1.71028100            -0.56181700
            d-h potential
              6
            2      5.18955700            43.11546700
            2      5.25322900            65.93473200
            4      5.93787100             0.02591200
            4      5.71290600             0.03374100
            2      1.01485600            -0.28057900
            2      0.47371200            -0.08484900
            f-h potential
              2
            2      1.91260800             4.81180100
            2      1.88074000             6.41857400
            g-h potential
              2
            2      2.72418000            -4.63658500
            2      2.70895300            -5.76728800
            -TA     0
            TA-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              3
            2     10.31806900           454.60064900
            4     10.54026700             2.83797500
            2      2.57472600            -0.81473600
            p-h potential
              6
            2      8.74334200            96.91078300
            2      7.91622300           195.85043200
            4      9.27573600             4.81252400
            4      8.10167500             6.33851200
            2      2.07712700            -0.45917300
            2      2.75037200            -0.64458600
            d-h potential
              6
            2      5.44731400            45.96997600
            2      5.21254500            69.63897200
            4      5.88435800             0.80293300
            4      5.64957900             0.42959500
            2      1.38818000            -0.30722700
            2      1.29439800            -0.46156000
            f-h potential
              2
            2      2.16127500             5.75777300
            2      2.12593900             7.67816700
            g-h potential
              2
            2      3.14592000            -5.68406600
            2      3.12794200            -7.06231300
            -W     0
            W-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     11.06379500           419.22759900
            2      8.21764100            41.19130700
            p-h potential
              6
            2      9.33818800           107.34811000
            2      8.43044800           214.69956800
            4      9.49002000             0.02544200
            4      9.48994700             0.05189500
            2      1.88299700            -0.11718400
            2      1.90697200             0.29668900
            d-h potential
              6
            2      6.20543300            58.88127900
            2      6.12215700            98.68355600
            4      6.27455600             0.01953700
            4      6.22637500             0.02195600
            2      1.96387500            -0.08857700
            2      1.88828700            -0.20972600
            f-h potential
              2
            2      2.30795300             6.23247200
            2      2.27060900             8.31134500
            g-h potential
              2
            2      3.58349100            -6.80294400
            2      3.56251500            -8.44323200
            -RE     0
            RE-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     12.16381400           421.97030000
            2      7.10759500            50.13443900
            p-h potential
              4
            2      9.68459700            88.48191000
            2      9.47621400           176.78722000
            2      7.66806600            10.43433800
            2      5.05515600            20.45874300
            d-h potential
              4
            2      6.50988800            43.16243100
            2      6.09121600            64.76775900
            2      4.16400600             5.34030100
            2      4.40737900             8.24333200
            f-h potential
              2
            2      2.56265800             7.24454300
            2      2.52154900             9.65926600
            g-h potential
              2
            2      4.03459900            -7.97494000
            2      4.00962800            -9.88273600
            -OS     0
            OS-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     13.00200100           424.39037600
            2      6.96276300            57.12250300
            p-h potential
              4
            2     10.49894100            88.27900300
            2      9.99252300           176.48606400
            2      6.58824800            11.71501200
            2      5.03716700            22.91500600
            d-h potential
              4
            2      7.08344100            44.77770800
            2      6.72117900            67.15364800
            2      3.79462600             5.55038700
            2      3.74812500             8.22010400
            f-h potential
              2
            2      2.82627600             8.32833200
            2      2.78119800            11.10310200
            g-h potential
              2
            2      4.49698100            -9.18134300
            2      4.46773800           -11.36160400
            -IR     0
            IR-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     13.83147400           426.95814900
            2      7.04791400            65.33881300
            p-h potential
              4
            2     11.10643300            88.07544200
            2     10.45655200           176.12477000
            2      6.37961400            12.68226000
            2      5.06472600            24.63594900
            d-h potential
              4
            2      7.54875400            46.43325800
            2      7.26530800            69.63807400
            2      3.80096900             6.15024800
            2      3.71828000             9.46356000
            f-h potential
              2
            2      3.09870600             9.48361000
            2      3.04946100            12.64274200
            g-h potential
              2
            2      4.96979000           -10.41069700
            2      4.93561400           -12.86319600
            -PT     0
            PT-ECP     5     60
            h potential
              1
            2      1.00000000             0.00000000
            s-h potential
              2
            2     14.60450000           429.64608700
            2      7.21828700            73.15688400
            p-h potential
              4
            2     11.57716200            88.02291700
            2     10.88384300           175.99819600
            2      6.42440300            13.68227400
            2      5.22419800            27.41465100
            d-h potential
              4
            2      7.69961000            43.55785200
            2      7.55080800            65.36910800
            2      3.96116400             7.01859600
            2      3.87277700            11.39173300
            f-h potential
              2
            2      3.37986900            10.71022000
            2      3.32625500            14.27812500
            g-h potential
              2
            2      5.45202000           -11.65174900
            2      5.41258500           -14.37552500
            -AU     0
            AU-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.5232180            426.6418670
            2      6.2643840             36.8006680
            p-h potential
              4
            2     11.4138670             87.0020910
            2     10.3292150            174.0043700
            2      5.7074240              8.8706100
            2      4.8281650             17.9024380
            d-h potential
              4
            2      7.4309630             49.8836550
            2      8.3219900             74.6845490
            2      4.6096420              6.4862270
            2      3.5115070              9.5468210
            f-h potential
              2
            2      3.0846390              8.7916400
            2      3.0247430             11.6584560
            g-h potential
              2
            2      3.9784420             -5.2343370
            2      4.0114910             -6.7381420
            -HG     0
            HG-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.4130710            275.7747970
            2      6.8979130             49.2678980
            p-h potential
              4
            2     11.3103200             80.5069840
            2     10.2107730            161.0348240
            2      5.9398040              9.0834160
            2      5.0197550             18.3677730
            d-h potential
              4
            2      8.4078950             51.1372560
            2      8.2140860             76.7074590
            2      4.0126120              6.5618210
            2      3.7953980              9.8180700
            f-h potential
              2
            2      3.2731060              9.4290010
            2      3.2083210             12.4948560
            g-h potential
              2
            2      4.4852960             -6.3384140
            2      4.5132000             -8.0998630
            -TL     0
            TL-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.1678050            281.2846630
            2      8.2949090             62.4342510
            p-h potential
              4
            2      7.1514920              4.6334080
            2      5.1728650              9.3417560
            2      9.8910720             72.2992530
            2      9.0033910            144.5580370
            d-h potential
              4
            2      7.1302180             35.9430390
            2      6.9269060             53.9095930
            2      5.4175700             10.3819390
            2      5.1386810             15.5838220
            f-h potential
              4
            2      5.6263990             15.8254880
            2      5.5489520             21.1040210
            2      2.8749460              2.9151270
            2      2.8214510              3.8969030
            g-h potential
              4
            2      6.6790570             -7.4945340
            2      6.7068350             -9.5405750
            2      7.2092840             -7.7979920
            2      7.0709640             -9.2595240
            -PB     0
            PB-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     12.2963030            281.2854990
            2      8.6326340             62.5202170
            p-h potential
              4
            2     10.2417900             72.2768970
            2      8.9241760            144.5910830
            2      6.5813420              4.7586930
            2      6.2554030              9.9406210
            d-h potential
              4
            2      7.7543360             35.8485070
            2      7.7202810             53.7243420
            2      4.9702640             10.1152560
            2      4.5637890             14.8337310
            f-h potential
              2
            2      3.8875120             12.2098920
            2      3.8119630             16.1902910
            g-h potential
              2
            2      5.6915770             -9.0966650
            2      5.7155670            -11.5319960
            -BI     0
            BI-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.0430900            283.2642270
            2      8.2216820             62.4719590
            p-h potential
              4
            2     10.4677770             72.0014990
            2      9.1189010            144.0022770
            2      6.7547910              5.0079450
            2      6.2525920              9.9915500
            d-h potential
              4
            2      8.0814740             36.3962590
            2      7.8905950             54.5976640
            2      4.9555560              9.9842940
            2      4.7045590             14.9814850
            f-h potential
              2
            2      4.2145460             13.7133830
            2      4.1334000             18.1943080
            g-h potential
              2
            2      6.2057090            -10.2474430
            2      6.2277820            -12.9557100
            -PO     0
            PO-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              2
            2     13.2772270            283.2447060
            2      8.3995180             62.3964610
            p-h potential
              4
            2     10.6656820             71.9917160
            2      9.2837530            143.9718710
            2      6.8727490              4.9496150
            2      6.3261500              9.7404990
            d-h potential
              4
            2      8.2148660             36.3783830
            2      8.0086960             54.5627150
            2      5.0552270              9.8894990
            2      4.7825530             14.6938770
            f-h potential
              4
            2      5.0132700             17.4282950
            2      4.9846400             23.3803530
            2      1.3267600              0.1633920
            2      1.5287580              0.3245660
            g-h potential
              2
            2      6.7715260            -11.5632940
            2      6.7779250            -14.5097880
            -AT     0
            AT-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              3
            2     30.2008320             49.9571580
            2     13.6123060            283.2103710
            2      8.5293400             62.2810520
            p-h potential
              4
            2     10.8540650             71.9823710
            2      9.4682290            143.9035320
            2      7.0311140              4.8717590
            2      6.1438580              8.9830590
            d-h potential
              4
            2      8.3135150             36.3632370
            2      7.9989650             54.5489700
            2      5.1799660              9.7762850
            2      4.9422260             14.2647550
            f-h potential
              4
            2      5.8121630             19.8701980
            2      5.7537150             26.4164520
            2      2.5134720              0.9949700
            2      2.5362610              1.4907010
            g-h potential
              4
            2      9.8957780            -22.2232030
            2      9.7373340            -26.7154760
            2      3.0133310             -0.3730440
            2      3.0977630             -0.4859460
            -RN     0
            RN-ECP     5     60
            h potential
              1
            2      1.0000000              0.0000000
            s-h potential
              3
            2     30.1512420             49.9655510
            2     14.5212410            283.0700000
            2      8.0520380             62.0028700
            p-h potential
              4
            2     11.0099420             71.9691190
            2      9.6176250            143.8605590
            2      7.3360080              4.7147610
            2      6.4062530              9.0130650
            d-h potential
              4
            2      8.3692200             36.3683650
            2      8.1169750             54.5517610
            2      5.3536560              9.6344870
            2      5.0972120             14.3879020
            f-h potential
              4
            2      6.3485710             21.7972900
            2      6.2959490             28.9468050
            2      2.8821180              1.4473650
            2      2.9080480              2.1779640
            g-h potential
              4
            2     11.0152050            -25.2280950
            2     10.9098530            -30.5661210
            2      3.4827610             -0.5748000
            2      3.6004180             -0.7795380
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/M11_augccpVDZ/Gau-19812.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/M11_augccpVDZ/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     19839.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                12-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=11_L-cysteine_conformer08_STD_M11_augccpVDZ
 ----------------------------------------------------------------------
 #P M11/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA Gu
 ess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-64,75=-5,116=-2/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Thu Aug 12 20:58:09 2021, MaxMem=  5368709120 cpu:               1.1 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "11_L-cysteine_conformer08_STD_M11_augccpVDZ.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                 0.761862000000     -0.588209000000      0.435893000000
  S                                                 2.483354000000     -0.175052000000     -0.048255000000
  C                                                -0.225287000000      0.170464000000     -0.451796000000
  N                                                -0.127633000000      1.615463000000     -0.235189000000
  C                                                -1.637783000000     -0.323724000000     -0.083339000000
  O                                                -2.038501000000     -1.416287000000     -0.375336000000
  O                                                -2.350874000000      0.562455000000      0.617876000000
  H                                                -0.057499000000     -0.120065000000     -1.493087000000
  H                                                 0.610604000000     -0.305865000000      1.477689000000
  H                                                 0.587510000000     -1.654777000000      0.324053000000
  H                                                -1.776658000000      1.360502000000      0.685452000000
  H                                                 0.813664000000      1.874630000000      0.039632000000
  H                                                -0.355531000000      2.133785000000     -1.074456000000
  H                                                 3.059912000000     -0.516154000000      1.114249000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          32          12          14          12          16          16           1           1           1
 AtmWgt=  12.0000000  31.9720718  12.0000000  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           2           0           0           0           1           1           1
 AtZEff=   3.6000000  13.6000000   3.6000000   4.5500000   3.6000000   5.6000000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000  16.0000000   6.0000000   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Thu Aug 12 20:58:09 2021, MaxMem=  5368709120 cpu:               1.0 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.761862   -0.588209    0.435893
      2         16           0        2.483354   -0.175052   -0.048255
      3          6           0       -0.225287    0.170464   -0.451796
      4          7           0       -0.127633    1.615463   -0.235189
      5          6           0       -1.637783   -0.323724   -0.083339
      6          8           0       -2.038501   -1.416287   -0.375336
      7          8           0       -2.350874    0.562455    0.617876
      8          1           0       -0.057499   -0.120065   -1.493087
      9          1           0        0.610604   -0.305865    1.477689
     10          1           0        0.587510   -1.654777    0.324053
     11          1           0       -1.776658    1.360502    0.685452
     12          1           0        0.813664    1.874630    0.039632
     13          1           0       -0.355531    2.133785   -1.074456
     14          1           0        3.059912   -0.516154    1.114249
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.835384   0.000000
     3  C    1.529065   2.760247   0.000000
     4  N    2.469357   3.171457   1.464403   0.000000
     5  C    2.469383   4.123967   1.541145   2.462531   0.000000
     6  O    3.030815   4.700513   2.410678   3.586442   1.199805
     7  O    3.323593   4.935322   2.411633   2.603718   1.336231
     8  H    2.147435   2.923439   1.094005   2.144594   2.127478
     9  H    1.089925   2.419258   2.156042   2.677769   2.737220
    10  H    1.086496   2.433603   2.143382   3.393914   2.624805
    11  H    3.209959   4.587369   2.261919   1.905746   1.856594
    12  H    2.495052   2.645144   2.055505   1.014265   3.295068
    13  H    3.307412   3.800406   2.063807   1.012405   2.943779
    14  H    2.397163   1.341710   3.703576   4.065122   4.851761
                    6          7          8          9         10
     6  O    0.000000
     7  O    2.235949   0.000000
     8  H    2.618001   3.190857   0.000000
     9  H    3.418259   3.203687   3.050638   0.000000
    10  H    2.727995   3.692770   2.464422   1.775098   0.000000
    11  H    2.984022   0.985479   3.145412   3.017190   3.848611
    12  H    4.374606   3.474258   2.662135   2.619885   3.548064
    13  H    3.990510   3.051960   2.311691   3.660431   4.147090
    14  H    5.387292   5.539530   4.083300   2.485039   2.834368
                   11         12         13         14
    11  H    0.000000
    12  H    2.718672   0.000000
    13  H    2.390574   1.635656   0.000000
    14  H    5.205585   3.451997   4.845395   0.000000
 Stoichiometry    C3H7NO2S
 Framework group  C1[X(C3H7NO2S)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.93D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.761862   -0.588209    0.435893
      2         16           0        2.483354   -0.175052   -0.048255
      3          6           0       -0.225287    0.170464   -0.451796
      4          7           0       -0.127633    1.615463   -0.235189
      5          6           0       -1.637783   -0.323724   -0.083339
      6          8           0       -2.038501   -1.416287   -0.375336
      7          8           0       -2.350874    0.562455    0.617876
      8          1           0       -0.057499   -0.120065   -1.493087
      9          1           0        0.610604   -0.305865    1.477689
     10          1           0        0.587510   -1.654777    0.324053
     11          1           0       -1.776658    1.360502    0.685452
     12          1           0        0.813664    1.874630    0.039632
     13          1           0       -0.355531    2.133785   -1.074456
     14          1           0        3.059912   -0.516154    1.114249
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.4000722           1.1821391           1.0113058
 Leave Link  202 at Thu Aug 12 20:58:09 2021, MaxMem=  5368709120 cpu:               0.1 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 4 1.00
     Exponent=  1.3010000000D+01 Coefficients=  1.9685000000D-02
     Exponent=  1.9620000000D+00 Coefficients=  1.3797700000D-01
     Exponent=  4.4460000000D-01 Coefficients=  4.7814800000D-01
     Exponent=  1.2200000000D-01 Coefficients=  5.0124000000D-01
 S 1 1.00
     Exponent=  1.2200000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.9740000000D-02 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  7.2700000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.4100000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      3      5
 S 9 1.00
     Exponent=  6.6650000000D+03 Coefficients=  6.9200000000D-04
     Exponent=  1.0000000000D+03 Coefficients=  5.3290000000D-03
     Exponent=  2.2800000000D+02 Coefficients=  2.7077000000D-02
     Exponent=  6.4710000000D+01 Coefficients=  1.0171800000D-01
     Exponent=  2.1060000000D+01 Coefficients=  2.7474000000D-01
     Exponent=  7.4950000000D+00 Coefficients=  4.4856400000D-01
     Exponent=  2.7970000000D+00 Coefficients=  2.8507400000D-01
     Exponent=  5.2150000000D-01 Coefficients=  1.5204000000D-02
     Exponent=  1.5960000000D-01 Coefficients= -3.1910000000D-03
 S 9 1.00
     Exponent=  6.6650000000D+03 Coefficients= -1.4600000000D-04
     Exponent=  1.0000000000D+03 Coefficients= -1.1540000000D-03
     Exponent=  2.2800000000D+02 Coefficients= -5.7250000000D-03
     Exponent=  6.4710000000D+01 Coefficients= -2.3312000000D-02
     Exponent=  2.1060000000D+01 Coefficients= -6.3955000000D-02
     Exponent=  7.4950000000D+00 Coefficients= -1.4998100000D-01
     Exponent=  2.7970000000D+00 Coefficients= -1.2726200000D-01
     Exponent=  5.2150000000D-01 Coefficients=  5.4452900000D-01
     Exponent=  1.5960000000D-01 Coefficients=  5.8049600000D-01
 S 1 1.00
     Exponent=  1.5960000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  4.6900000000D-02 Coefficients=  1.0000000000D+00
 P 4 1.00
     Exponent=  9.4390000000D+00 Coefficients=  3.8109000000D-02
     Exponent=  2.0020000000D+00 Coefficients=  2.0948000000D-01
     Exponent=  5.4560000000D-01 Coefficients=  5.0855700000D-01
     Exponent=  1.5170000000D-01 Coefficients=  4.6884200000D-01
 P 1 1.00
     Exponent=  1.5170000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  4.0410000000D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  5.5000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.5100000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4
 S 9 1.00
     Exponent=  9.0460000000D+03 Coefficients=  7.0000000000D-04
     Exponent=  1.3570000000D+03 Coefficients=  5.3890000000D-03
     Exponent=  3.0930000000D+02 Coefficients=  2.7406000000D-02
     Exponent=  8.7730000000D+01 Coefficients=  1.0320700000D-01
     Exponent=  2.8560000000D+01 Coefficients=  2.7872300000D-01
     Exponent=  1.0210000000D+01 Coefficients=  4.4854000000D-01
     Exponent=  3.8380000000D+00 Coefficients=  2.7823800000D-01
     Exponent=  7.4660000000D-01 Coefficients=  1.5440000000D-02
     Exponent=  2.2480000000D-01 Coefficients= -2.8640000000D-03
 S 9 1.00
     Exponent=  9.0460000000D+03 Coefficients= -1.5300000000D-04
     Exponent=  1.3570000000D+03 Coefficients= -1.2080000000D-03
     Exponent=  3.0930000000D+02 Coefficients= -5.9920000000D-03
     Exponent=  8.7730000000D+01 Coefficients= -2.4544000000D-02
     Exponent=  2.8560000000D+01 Coefficients= -6.7459000000D-02
     Exponent=  1.0210000000D+01 Coefficients= -1.5807800000D-01
     Exponent=  3.8380000000D+00 Coefficients= -1.2183100000D-01
     Exponent=  7.4660000000D-01 Coefficients=  5.4900300000D-01
     Exponent=  2.2480000000D-01 Coefficients=  5.7881500000D-01
 S 1 1.00
     Exponent=  2.2480000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.1240000000D-02 Coefficients=  1.0000000000D+00
 P 4 1.00
     Exponent=  1.3550000000D+01 Coefficients=  3.9919000000D-02
     Exponent=  2.9170000000D+00 Coefficients=  2.1716900000D-01
     Exponent=  7.9730000000D-01 Coefficients=  5.1031900000D-01
     Exponent=  2.1850000000D-01 Coefficients=  4.6221400000D-01
 P 1 1.00
     Exponent=  2.1850000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  5.6110000000D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.1700000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  2.3000000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      7
 S 9 1.00
     Exponent=  1.1720000000D+04 Coefficients=  7.1000000000D-04
     Exponent=  1.7590000000D+03 Coefficients=  5.4700000000D-03
     Exponent=  4.0080000000D+02 Coefficients=  2.7837000000D-02
     Exponent=  1.1370000000D+02 Coefficients=  1.0480000000D-01
     Exponent=  3.7030000000D+01 Coefficients=  2.8306200000D-01
     Exponent=  1.3270000000D+01 Coefficients=  4.4871900000D-01
     Exponent=  5.0250000000D+00 Coefficients=  2.7095200000D-01
     Exponent=  1.0130000000D+00 Coefficients=  1.5458000000D-02
     Exponent=  3.0230000000D-01 Coefficients= -2.5850000000D-03
 S 9 1.00
     Exponent=  1.1720000000D+04 Coefficients= -1.6000000000D-04
     Exponent=  1.7590000000D+03 Coefficients= -1.2630000000D-03
     Exponent=  4.0080000000D+02 Coefficients= -6.2670000000D-03
     Exponent=  1.1370000000D+02 Coefficients= -2.5716000000D-02
     Exponent=  3.7030000000D+01 Coefficients= -7.0924000000D-02
     Exponent=  1.3270000000D+01 Coefficients= -1.6541100000D-01
     Exponent=  5.0250000000D+00 Coefficients= -1.1695500000D-01
     Exponent=  1.0130000000D+00 Coefficients=  5.5736800000D-01
     Exponent=  3.0230000000D-01 Coefficients=  5.7275900000D-01
 S 1 1.00
     Exponent=  3.0230000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.8960000000D-02 Coefficients=  1.0000000000D+00
 P 4 1.00
     Exponent=  1.7700000000D+01 Coefficients=  4.3018000000D-02
     Exponent=  3.8540000000D+00 Coefficients=  2.2891300000D-01
     Exponent=  1.0460000000D+00 Coefficients=  5.0872800000D-01
     Exponent=  2.7530000000D-01 Coefficients=  4.6053100000D-01
 P 1 1.00
     Exponent=  2.7530000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.8560000000D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1850000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  3.3200000000D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2
 S 12 1.00
     Exponent=  1.1080000000D+05 Coefficients=  2.4763500000D-04
     Exponent=  1.6610000000D+04 Coefficients=  1.9202600000D-03
     Exponent=  3.7810000000D+03 Coefficients=  9.9619200000D-03
     Exponent=  1.0710000000D+03 Coefficients=  4.0297500000D-02
     Exponent=  3.4980000000D+02 Coefficients=  1.2860400000D-01
     Exponent=  1.2630000000D+02 Coefficients=  3.0348000000D-01
     Exponent=  4.9260000000D+01 Coefficients=  4.2143200000D-01
     Exponent=  2.0160000000D+01 Coefficients=  2.3078100000D-01
     Exponent=  5.7200000000D+00 Coefficients=  1.7897100000D-02
     Exponent=  2.1820000000D+00 Coefficients= -2.9751600000D-03
     Exponent=  4.3270000000D-01 Coefficients=  8.4952200000D-04
     Exponent=  1.5700000000D-01 Coefficients= -3.6793600000D-04
 S 12 1.00
     Exponent=  1.1080000000D+05 Coefficients= -6.8703900000D-05
     Exponent=  1.6610000000D+04 Coefficients= -5.2768100000D-04
     Exponent=  3.7810000000D+03 Coefficients= -2.7967100000D-03
     Exponent=  1.0710000000D+03 Coefficients= -1.1265100000D-02
     Exponent=  3.4980000000D+02 Coefficients= -3.8883400000D-02
     Exponent=  1.2630000000D+02 Coefficients= -9.9502500000D-02
     Exponent=  4.9260000000D+01 Coefficients= -1.9974000000D-01
     Exponent=  2.0160000000D+01 Coefficients= -1.2336000000D-01
     Exponent=  5.7200000000D+00 Coefficients=  5.1319400000D-01
     Exponent=  2.1820000000D+00 Coefficients=  6.0712000000D-01
     Exponent=  4.3270000000D-01 Coefficients=  3.9675300000D-02
     Exponent=  1.5700000000D-01 Coefficients= -9.4686400000D-03
 S 12 1.00
     Exponent=  1.1080000000D+05 Coefficients=  1.9907700000D-05
     Exponent=  1.6610000000D+04 Coefficients=  1.5348300000D-04
     Exponent=  3.7810000000D+03 Coefficients=  8.0950300000D-04
     Exponent=  1.0710000000D+03 Coefficients=  3.2897400000D-03
     Exponent=  3.4980000000D+02 Coefficients=  1.1296700000D-02
     Exponent=  1.2630000000D+02 Coefficients=  2.9638500000D-02
     Exponent=  4.9260000000D+01 Coefficients=  5.9985100000D-02
     Exponent=  2.0160000000D+01 Coefficients=  4.1324800000D-02
     Exponent=  5.7200000000D+00 Coefficients= -2.0747400000D-01
     Exponent=  2.1820000000D+00 Coefficients= -3.9288900000D-01
     Exponent=  4.3270000000D-01 Coefficients=  6.3284000000D-01
     Exponent=  1.5700000000D-01 Coefficients=  5.5692400000D-01
 S 1 1.00
     Exponent=  1.5700000000D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  5.0700000000D-02 Coefficients=  1.0000000000D+00
 P 8 1.00
     Exponent=  3.9970000000D+02 Coefficients=  4.4754100000D-03
     Exponent=  9.4190000000D+01 Coefficients=  3.4170800000D-02
     Exponent=  2.9750000000D+01 Coefficients=  1.4425000000D-01
     Exponent=  1.0770000000D+01 Coefficients=  3.5392800000D-01
     Exponent=  4.1190000000D+00 Coefficients=  4.5908500000D-01
     Exponent=  1.6250000000D+00 Coefficients=  2.0638300000D-01
     Exponent=  4.7260000000D-01 Coefficients=  1.0214100000D-02
     Exponent=  1.4070000000D-01 Coefficients= -6.0312200000D-05
 P 8 1.00
     Exponent=  3.9970000000D+02 Coefficients= -1.1625100000D-03
     Exponent=  9.4190000000D+01 Coefficients= -8.6566400000D-03
     Exponent=  2.9750000000D+01 Coefficients= -3.9088600000D-02
     Exponent=  1.0770000000D+01 Coefficients= -9.3462500000D-02
     Exponent=  4.1190000000D+00 Coefficients= -1.4799400000D-01
     Exponent=  1.6250000000D+00 Coefficients=  3.0190400000D-02
     Exponent=  4.7260000000D-01 Coefficients=  5.6157300000D-01
     Exponent=  1.4070000000D-01 Coefficients=  5.3477600000D-01
 P 1 1.00
     Exponent=  1.4070000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  3.9900000000D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  4.7900000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.5200000000D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 Ernie:  33 primitive shells out of 282 were deleted.
 There are   242 symmetry adapted cartesian basis functions of A   symmetry.
 There are   228 symmetry adapted basis functions of A   symmetry.
   228 basis functions,   447 primitive gaussians,   242 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       376.1338853749 Hartrees.
 IExCor= 5042 DFT=T Ex+Corr=M11 ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 HFx  wShort=  0.000000 wLong=  0.250000 cFull=  0.428000 cShort=  0.000000 cLong=  0.572000
 DFx  wShort=  0.000000 wLong=  0.250000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Thu Aug 12 20:58:12 2021, MaxMem=  5368709120 cpu:              17.2 elap:               2.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   228 RedAO= T EigKep=  1.60D-05  NBF=   228
 NBsUse=   228 1.00D-06 EigRej= -1.00D+00 NBFU=   228
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   242   242   242   242   242 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Thu Aug 12 20:58:13 2021, MaxMem=  5368709120 cpu:               2.8 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Thu Aug 12 20:58:13 2021, MaxMem=  5368709120 cpu:               0.7 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "11_L-cysteine_conformer08_STD_M11_augccpVDZ.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Thu Aug 12 20:58:14 2021, MaxMem=  5368709120 cpu:               2.7 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368587670 LenY=  5368528665
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -721.808816872727    
 DIIS: error= 6.15D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -721.808816872727     IErMin= 1 ErrMin= 6.15D-03
 ErrMax= 6.15D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-02 BMatP= 1.39D-02
 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.15D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.429 Goal=   None    Shift=    0.000
 GapD=    0.429 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=9.55D-03 MaxDP=3.04D-01              OVMax= 1.62D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.51D-03    CP:  9.69D-01
 E= -721.820351587922     Delta-E=       -0.011534715195 Rises=F Damp=F
 DIIS: error= 1.20D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -721.820351587922     IErMin= 2 ErrMin= 1.20D-03
 ErrMax= 1.20D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.20D-04 BMatP= 1.39D-02
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02
 Coeff-Com:  0.646D-02 0.994D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.638D-02 0.994D+00
 Gap=     0.347 Goal=   None    Shift=    0.000
 RMSDP=1.80D-03 MaxDP=1.51D-01 DE=-1.15D-02 OVMax= 8.95D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.24D-03    CP:  9.75D-01  1.14D+00
 E= -721.820713765993     Delta-E=       -0.000362178071 Rises=F Damp=F
 DIIS: error= 1.10D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -721.820713765993     IErMin= 3 ErrMin= 1.10D-03
 ErrMax= 1.10D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-04 BMatP= 6.20D-04
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02
 Coeff-Com: -0.441D-01 0.503D+00 0.541D+00
 Coeff-En:   0.000D+00 0.191D+00 0.809D+00
 Coeff:     -0.436D-01 0.499D+00 0.544D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 RMSDP=3.02D-04 MaxDP=2.06D-02 DE=-3.62D-04 OVMax= 4.26D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.78D-04    CP:  9.75D-01  1.16D+00  1.12D+00
 E= -721.821086252260     Delta-E=       -0.000372486267 Rises=F Damp=F
 DIIS: error= 1.66D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -721.821086252260     IErMin= 4 ErrMin= 1.66D-04
 ErrMax= 1.66D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 5.62D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03
 Coeff-Com: -0.952D-02 0.225D-01 0.113D+00 0.874D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.951D-02 0.225D-01 0.113D+00 0.874D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 RMSDP=1.37D-04 MaxDP=6.39D-03 DE=-3.72D-04 OVMax= 1.17D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.95D-05    CP:  9.74D-01  1.16D+00  1.19D+00  1.18D+00
 E= -721.821101238731     Delta-E=       -0.000014986471 Rises=F Damp=F
 DIIS: error= 7.70D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -721.821101238731     IErMin= 5 ErrMin= 7.70D-05
 ErrMax= 7.70D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-06 BMatP= 1.37D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-02-0.558D-01-0.277D-01 0.390D+00 0.692D+00
 Coeff:      0.181D-02-0.558D-01-0.277D-01 0.390D+00 0.692D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 RMSDP=4.64D-05 MaxDP=2.22D-03 DE=-1.50D-05 OVMax= 6.76D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.38D-05    CP:  9.74D-01  1.16D+00  1.21D+00  1.28D+00  1.24D+00
 E= -721.821105021022     Delta-E=       -0.000003782291 Rises=F Damp=F
 DIIS: error= 2.47D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -721.821105021022     IErMin= 6 ErrMin= 2.47D-05
 ErrMax= 2.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-07 BMatP= 4.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-02-0.275D-01-0.273D-01 0.728D-01 0.309D+00 0.671D+00
 Coeff:      0.199D-02-0.275D-01-0.273D-01 0.728D-01 0.309D+00 0.671D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 RMSDP=1.27D-05 MaxDP=5.56D-04 DE=-3.78D-06 OVMax= 1.87D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.55D-06    CP:  9.74D-01  1.16D+00  1.21D+00  1.30D+00  1.34D+00
                    CP:  1.22D+00
 E= -721.821105499624     Delta-E=       -0.000000478602 Rises=F Damp=F
 DIIS: error= 4.86D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -721.821105499624     IErMin= 7 ErrMin= 4.86D-06
 ErrMax= 4.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 5.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-03 0.155D-02-0.207D-02-0.360D-01-0.257D-01 0.136D+00
 Coeff-Com:  0.926D+00
 Coeff:      0.185D-03 0.155D-02-0.207D-02-0.360D-01-0.257D-01 0.136D+00
 Coeff:      0.926D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 RMSDP=7.27D-06 MaxDP=5.08D-04 DE=-4.79D-07 OVMax= 7.61D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.67D-06    CP:  9.74D-01  1.16D+00  1.21D+00  1.31D+00  1.38D+00
                    CP:  1.34D+00  1.19D+00
 E= -721.821105546351     Delta-E=       -0.000000046727 Rises=F Damp=F
 DIIS: error= 1.67D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -721.821105546351     IErMin= 8 ErrMin= 1.67D-06
 ErrMax= 1.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-09 BMatP= 2.54D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-03 0.279D-02 0.193D-02-0.163D-01-0.339D-01-0.254D-01
 Coeff-Com:  0.248D+00 0.823D+00
 Coeff:     -0.121D-03 0.279D-02 0.193D-02-0.163D-01-0.339D-01-0.254D-01
 Coeff:      0.248D+00 0.823D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 RMSDP=1.70D-06 MaxDP=8.58D-05 DE=-4.67D-08 OVMax= 2.62D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.96D-07    CP:  9.74D-01  1.16D+00  1.21D+00  1.31D+00  1.39D+00
                    CP:  1.37D+00  1.27D+00  1.27D+00
 E= -721.821105550861     Delta-E=       -0.000000004510 Rises=F Damp=F
 DIIS: error= 5.61D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -721.821105550861     IErMin= 9 ErrMin= 5.61D-07
 ErrMax= 5.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 2.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.462D-04 0.612D-03 0.780D-03-0.158D-02-0.707D-02-0.215D-01
 Coeff-Com: -0.179D-01 0.240D+00 0.807D+00
 Coeff:     -0.462D-04 0.612D-03 0.780D-03-0.158D-02-0.707D-02-0.215D-01
 Coeff:     -0.179D-01 0.240D+00 0.807D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 RMSDP=4.34D-07 MaxDP=1.22D-05 DE=-4.51D-09 OVMax= 9.14D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.25D-07    CP:  9.74D-01  1.16D+00  1.21D+00  1.31D+00  1.39D+00
                    CP:  1.37D+00  1.29D+00  1.38D+00  1.13D+00
 E= -721.821105551407     Delta-E=       -0.000000000545 Rises=F Damp=F
 DIIS: error= 2.23D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -721.821105551407     IErMin=10 ErrMin= 2.23D-07
 ErrMax= 2.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-11 BMatP= 3.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.299D-05-0.216D-03-0.183D-04 0.193D-02 0.306D-02-0.272D-02
 Coeff-Com: -0.387D-01-0.508D-01 0.214D+00 0.874D+00
 Coeff:      0.299D-05-0.216D-03-0.183D-04 0.193D-02 0.306D-02-0.272D-02
 Coeff:     -0.387D-01-0.508D-01 0.214D+00 0.874D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 RMSDP=1.93D-07 MaxDP=9.26D-06 DE=-5.45D-10 OVMax= 3.84D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.37D-08    CP:  9.74D-01  1.16D+00  1.21D+00  1.31D+00  1.39D+00
                    CP:  1.37D+00  1.30D+00  1.42D+00  1.23D+00  1.28D+00
 E= -721.821105551483     Delta-E=       -0.000000000076 Rises=F Damp=F
 DIIS: error= 4.87D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -721.821105551483     IErMin=11 ErrMin= 4.87D-08
 ErrMax= 4.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-12 BMatP= 4.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.477D-05-0.856D-04-0.776D-04 0.411D-03 0.108D-02 0.144D-02
 Coeff-Com: -0.326D-02-0.295D-01-0.443D-01 0.124D+00 0.951D+00
 Coeff:      0.477D-05-0.856D-04-0.776D-04 0.411D-03 0.108D-02 0.144D-02
 Coeff:     -0.326D-02-0.295D-01-0.443D-01 0.124D+00 0.951D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 RMSDP=7.25D-08 MaxDP=6.12D-06 DE=-7.64D-11 OVMax= 1.61D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.02D-08    CP:  9.74D-01  1.16D+00  1.21D+00  1.31D+00  1.39D+00
                    CP:  1.37D+00  1.30D+00  1.42D+00  1.25D+00  1.41D+00
                    CP:  1.22D+00
 E= -721.821105551484     Delta-E=       -0.000000000000 Rises=F Damp=F
 DIIS: error= 1.63D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -721.821105551484     IErMin=12 ErrMin= 1.63D-08
 ErrMax= 1.63D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-13 BMatP= 2.60D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.700D-06 0.445D-05-0.150D-04-0.119D-03-0.101D-03 0.529D-03
 Coeff-Com:  0.328D-02-0.331D-03-0.299D-01-0.661D-01 0.184D+00 0.909D+00
 Coeff:      0.700D-06 0.445D-05-0.150D-04-0.119D-03-0.101D-03 0.529D-03
 Coeff:      0.328D-02-0.331D-03-0.299D-01-0.661D-01 0.184D+00 0.909D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 RMSDP=1.98D-08 MaxDP=8.10D-07 DE=-4.55D-13 OVMax= 5.81D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.45D-09    CP:  9.74D-01  1.16D+00  1.21D+00  1.31D+00  1.39D+00
                    CP:  1.37D+00  1.30D+00  1.42D+00  1.25D+00  1.44D+00
                    CP:  1.31D+00  1.24D+00
 E= -721.821105551463     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 7.60D-09 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -721.821105551484     IErMin=13 ErrMin= 7.60D-09
 ErrMax= 7.60D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-14 BMatP= 3.38D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.449D-06 0.122D-04 0.659D-05-0.806D-04-0.160D-03-0.595D-04
 Coeff-Com:  0.119D-02 0.373D-02-0.180D-02-0.328D-01-0.770D-01 0.211D+00
 Coeff-Com:  0.896D+00
 Coeff:     -0.449D-06 0.122D-04 0.659D-05-0.806D-04-0.160D-03-0.595D-04
 Coeff:      0.119D-02 0.373D-02-0.180D-02-0.328D-01-0.770D-01 0.211D+00
 Coeff:      0.896D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 RMSDP=7.40D-09 MaxDP=3.95D-07 DE= 2.09D-11 OVMax= 2.63D-07

 SCF Done:  E(RM11) =  -721.821105551     A.U. after   13 cycles
            NFock= 13  Conv=0.74D-08     -V/T= 2.0047
 KE= 7.184125390573D+02 PE=-2.455156144403D+03 EE= 6.387886144198D+02
 Leave Link  502 at Thu Aug 12 21:00:25 2021, MaxMem=  5368709120 cpu:            1046.9 elap:             131.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   228
 NBasis=   228 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    228 NOA=    32 NOB=    32 NVA=   196 NVB=   196

 **** Warning!!: The largest alpha MO coefficient is  0.47335155D+02

 Leave Link  801 at Thu Aug 12 21:00:26 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4327 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 1.05D-13 8.33D-09 XBig12= 1.00D+00 1.83D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 1.05D-13 8.33D-09 XBig12= 1.64D-01 9.07D-02.
     11 vectors produced by pass  2 Test12= 1.05D-13 8.33D-09 XBig12= 2.56D-02 2.70D-02.
     11 vectors produced by pass  3 Test12= 1.05D-13 8.33D-09 XBig12= 2.39D-03 9.82D-03.
     11 vectors produced by pass  4 Test12= 1.05D-13 8.33D-09 XBig12= 1.01D-04 1.60D-03.
     11 vectors produced by pass  5 Test12= 1.05D-13 8.33D-09 XBig12= 3.64D-06 2.51D-04.
     11 vectors produced by pass  6 Test12= 1.05D-13 8.33D-09 XBig12= 1.09D-07 4.60D-05.
     11 vectors produced by pass  7 Test12= 1.05D-13 8.33D-09 XBig12= 2.76D-09 5.56D-06.
     11 vectors produced by pass  8 Test12= 1.05D-13 8.33D-09 XBig12= 5.36D-11 1.05D-06.
     11 vectors produced by pass  9 Test12= 1.05D-13 8.33D-09 XBig12= 8.68D-13 1.48D-07.
      5 vectors produced by pass 10 Test12= 1.05D-13 8.33D-09 XBig12= 1.45D-14 1.30D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   115 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.923944D+02
      2  0.914482D+00  0.760586D+02
      3 -0.745367D+00  0.237394D+01  0.638299D+02
 Isotropic polarizability for W=    0.088559       77.43 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1   0.104941D+03 -0.163957D+02  0.154443D+02
      2  -0.617653D+02  0.127149D+02 -0.144512D+02
      3  -0.431759D+02  0.368079D+01 -0.993103D+00
      4  -0.200482D+02  0.169289D+02 -0.171350D+02
      5   0.188103D+02 -0.181000D+02  0.535242D+02
      6  -0.579491D+01 -0.673473D+01  0.250320D+01
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1   0.271480D+01 -0.614339D+00 -0.135377D+01
      2   0.782188D+01 -0.651221D+01  0.295579D+02
      3   0.723826D+01 -0.176610D+02  0.507468D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.964995D+00  0.771643D+01  0.117759D+01
      2  -0.336609D+01 -0.113400D+02  0.967000D+02
      3  -0.365245D+01 -0.786942D+02  0.123050D+02
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1  -0.960016D+00 -0.125809D+01 -0.178048D+01
      2  -0.125809D+01  0.105973D+01 -0.723476D+00
      3  -0.178048D+01 -0.723476D+00  0.117756D+01
 OR G Eigenvalues:    -2.5511     1.6428     2.1856  Iso=    -0.4258
 Eigenvectors:
   (1)   0.807091   0.372920   0.457749
   (2)  -0.332801   0.927727  -0.169017
   (3)  -0.487696  -0.015928   0.872868
 w=    0.088559 a.u., Optical Rotation Beta=     -0.4258 au.
 Molar Mass =    121.1538 grams/mole, [Alpha] ( 5145.0 A) =     -178.20 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   26106 ScalPx= 9.05D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   26106 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 7.06D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.74D-14 2.78D-09 XBig12= 1.00D+00 3.46D-01.
     30 vectors produced by pass  1 Test12= 1.74D-14 2.78D-09 XBig12= 2.24D-02 2.89D-02.
     30 vectors produced by pass  2 Test12= 1.74D-14 2.78D-09 XBig12= 8.16D-04 4.44D-03.
     30 vectors produced by pass  3 Test12= 1.74D-14 2.78D-09 XBig12= 1.68D-05 5.37D-04.
     30 vectors produced by pass  4 Test12= 1.74D-14 2.78D-09 XBig12= 2.57D-07 6.61D-05.
     30 vectors produced by pass  5 Test12= 1.74D-14 2.78D-09 XBig12= 2.29D-09 4.87D-06.
     30 vectors produced by pass  6 Test12= 1.74D-14 2.78D-09 XBig12= 1.78D-11 4.50D-07.
     30 vectors produced by pass  7 Test12= 1.74D-14 2.78D-09 XBig12= 1.34D-13 4.25D-08.
      1 vectors produced by pass  8 Test12= 1.74D-14 2.78D-09 XBig12= 8.86D-16 2.99D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.33D-15
 Solved reduced A of dimension   241 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   26106 ScalPx= 8.02D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   26106 ScalPx= 8.02D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   26106 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 2.55D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.923944D+02  0.914482D+00 -0.745367D+00
      2   0.914482D+00  0.760586D+02  0.237394D+01
      3  -0.745367D+00  0.237394D+01  0.638299D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.271480D+01 -0.614339D+00 -0.135377D+01
      2   0.782188D+01 -0.651221D+01  0.295579D+02
      3   0.723826D+01 -0.176610D+02  0.507468D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.104941D+03 -0.163957D+02  0.154443D+02
      2  -0.617653D+02  0.127149D+02 -0.144512D+02
      3  -0.431759D+02  0.368079D+01 -0.993103D+00
      4  -0.200482D+02  0.169289D+02 -0.171350D+02
      5   0.188103D+02 -0.181000D+02  0.535242D+02
      6  -0.579491D+01 -0.673473D+01  0.250320D+01
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.128399D+02 -0.224160D+01  0.205001D+01 -0.418748D+01  0.238264D+01
      2  -0.224160D+01 -0.284943D+00 -0.555789D+00  0.238264D+01  0.401339D+01
      3   0.205001D+01 -0.555789D+00 -0.290324D-01  0.182738D+00  0.100999D+00
                 6             7             8             9            10 
      1   0.182738D+00  0.394039D+01  0.601326D+00  0.148435D+01  0.139725D+02
      2   0.100999D+00  0.601326D+00  0.135961D+01 -0.104971D+01  0.261461D+01
      3  -0.203383D+01  0.148435D+01 -0.104971D+01 -0.468062D+01 -0.466991D+01
                11            12            13            14            15 
      1   0.261461D+01 -0.466991D+01  0.443646D+01  0.290328D+01  0.747894D+00
      2   0.204165D+01  0.717782D+00  0.290328D+01  0.391986D-01 -0.106202D+01
      3   0.717782D+00 -0.593864D+00  0.747894D+00 -0.106202D+01  0.229982D+01
                16            17            18            19            20 
      1  -0.744420D+01  0.888866D+00  0.669132D+00  0.394173D+01  0.194087D+01
      2   0.888866D+00 -0.179501D+01  0.207877D+01  0.194087D+01 -0.771046D+00
      3   0.669132D+00  0.207877D+01 -0.714427D+01 -0.139302D+01 -0.487489D-01
                21            22            23            24            25 
      1  -0.139302D+01  0.469472D+01 -0.260837D+00  0.536832D+00 -0.371208D+01
      2  -0.487489D-01 -0.260837D+00 -0.217356D+01  0.361074D+00 -0.171320D+00
      3  -0.936104D+00  0.536832D+00  0.361074D+00  0.217904D+01 -0.131173D+01
                26            27            28            29            30 
      1  -0.171320D+00 -0.131173D+01 -0.490547D+01  0.202837D+00 -0.239904D+00
      2  -0.278966D+00  0.254486D+01  0.202837D+00 -0.854946D+00  0.729786D-01
      3   0.254486D+01  0.530056D+01 -0.239904D+00  0.729786D-01  0.122067D+01
                31            32            33            34            35 
      1  -0.120565D+01 -0.502000D+00 -0.713601D+00 -0.342614D+00 -0.619022D+00
      2  -0.502000D+00  0.330684D+01  0.144119D+01 -0.619022D+00  0.293457D+01
      3  -0.713601D+00  0.144119D+01 -0.186145D+01  0.121637D+01 -0.187755D+01
                36            37            38            39            40 
      1   0.121637D+01 -0.344751D+01 -0.512683D+00  0.975076D+00 -0.298490D+00
      2  -0.187755D+01 -0.512683D+00  0.100543D+01  0.115754D+01  0.250193D+01
      3   0.207663D+01  0.975076D+00  0.115754D+01 -0.257179D+00  0.128791D+01
                41            42            43            44            45 
      1   0.250193D+01  0.128791D+01  0.186800D+01  0.160384D+01  0.266149D+00
      2   0.455048D+01  0.935121D+00  0.160384D+01  0.125850D+01 -0.200001D+00
      3   0.935121D+00  0.122246D+00  0.266149D+00 -0.200001D+00 -0.451860D+00
                46            47            48            49            50 
      1  -0.389760D+01 -0.388771D+01 -0.143159D+01 -0.467189D+01 -0.378122D+01
      2  -0.388771D+01 -0.285130D+01 -0.890137D+00 -0.378122D+01 -0.110310D+02
      3  -0.143159D+01 -0.890137D+00 -0.763229D+00 -0.796589D+00 -0.186531D+01
                51            52            53            54            55 
      1  -0.796589D+00 -0.146316D+01 -0.746255D+00 -0.191462D+01 -0.648605D+01
      2  -0.186531D+01 -0.746255D+00 -0.140946D+01 -0.296856D+01  0.108249D+01
      3  -0.230555D+01 -0.191462D+01 -0.296856D+01 -0.220302D+01  0.222120D+01
                56            57            58            59            60 
      1   0.108249D+01  0.222120D+01 -0.171890D+01 -0.354924D+01  0.450680D+00
      2  -0.240515D+01 -0.374292D+00 -0.354924D+01 -0.252184D+00  0.556876D+00
      3  -0.374292D+00 -0.115753D+01  0.450680D+00  0.556876D+00  0.581592D-01
                61            62            63            64            65 
      1   0.158261D+01 -0.769324D+00 -0.175967D+01  0.501760D+00 -0.721248D+00
      2  -0.769324D+00  0.586804D-01  0.119040D+01 -0.721248D+00  0.313878D+00
      3  -0.175967D+01  0.119040D+01  0.251715D+01 -0.873036D+00  0.318222D-01
                66            67            68            69            70 
      1  -0.873036D+00 -0.120457D+01  0.295214D+00 -0.779116D-02 -0.126427D+01
      2   0.318222D-01  0.295214D+00 -0.872129D+00 -0.140107D+01  0.106366D+00
      3   0.823306D+00 -0.779116D-02 -0.140107D+01 -0.157687D+01  0.136154D+00
                71            72            73            74            75 
      1   0.106366D+00  0.136154D+00  0.290872D+00  0.341176D+00  0.805408D+00
      2  -0.188213D+01 -0.154845D+01  0.341176D+00 -0.453048D-02  0.771479D-01
      3  -0.154845D+01 -0.761306D+01  0.805408D+00  0.771479D-01 -0.822454D+00
                76            77            78            79            80 
      1   0.163633D+01 -0.601620D+00 -0.143046D+00  0.244372D+01 -0.871489D-01
      2  -0.601620D+00  0.273271D-01  0.865347D+00 -0.871489D-01  0.858206D+00
      3  -0.143046D+00  0.865347D+00  0.139953D+01 -0.156022D+01 -0.118199D+00
                81            82            83            84            85 
      1  -0.156022D+01 -0.553618D+00 -0.722817D+00 -0.278190D+00 -0.260549D+01
      2  -0.118199D+00 -0.722817D+00 -0.430799D+00  0.225304D+00 -0.182035D+01
      3   0.717207D+01 -0.278190D+00  0.225304D+00 -0.179238D+00  0.214243D+00
                86            87            88            89            90 
      1  -0.182035D+01  0.214243D+00 -0.155394D+01 -0.784543D-01 -0.499781D+00
      2  -0.699793D+01  0.597840D+00 -0.784543D-01 -0.513042D+00 -0.840596D+00
      3   0.597840D+00 -0.762506D+00 -0.499781D+00 -0.840596D+00  0.344225D+00
                91            92            93            94            95 
      1   0.237555D+01  0.168704D+01 -0.850060D+00  0.400984D+01  0.436114D+00
      2   0.168704D+01  0.981812D+00 -0.924256D-01  0.436114D+00  0.391168D+01
      3  -0.850060D+00 -0.924256D-01  0.981775D-01 -0.105932D+01  0.806579D+00
                96            97            98            99           100 
      1  -0.105932D+01 -0.162555D-01 -0.251421D+00 -0.406398D+00  0.609462D+01
      2   0.806579D+00 -0.251421D+00  0.887683D+00  0.763481D+00  0.622135D+00
      3   0.131348D+01 -0.406398D+00  0.763481D+00  0.130509D+01  0.987151D+00
               101           102           103           104           105 
      1   0.622135D+00  0.987151D+00  0.144785D+01  0.153305D+01 -0.151238D-01
      2   0.291398D+01 -0.136392D+00  0.153305D+01  0.199947D+01  0.120407D+00
      3  -0.136392D+00  0.741952D+00 -0.151238D-01  0.120407D+00  0.769017D+00
               106           107           108           109           110 
      1   0.196867D+01  0.103994D-01  0.172975D+00 -0.693352D+00  0.741402D+00
      2   0.103994D-01  0.702020D+00  0.725446D+00  0.741402D+00 -0.815324D+00
      3   0.172975D+00  0.725446D+00  0.383466D+00 -0.476138D+00  0.394158D+00
               111           112           113           114           115 
      1  -0.476138D+00  0.822960D+00 -0.610764D+00  0.339430D+00 -0.104674D+01
      2   0.394158D+00 -0.610764D+00  0.384859D+01 -0.227426D+01  0.847718D+00
      3  -0.134599D+01  0.339430D+00 -0.227426D+01  0.247561D+01 -0.109609D+01
               116           117           118           119           120 
      1   0.847718D+00 -0.109609D+01  0.564643D+01 -0.114650D+01  0.317300D+01
      2  -0.368353D+01  0.325961D+01 -0.114650D+01  0.116129D+01 -0.578944D+00
      3   0.325961D+01 -0.379331D+01  0.317300D+01 -0.578944D+00  0.320050D+01
               121           122           123           124           125 
      1  -0.115570D+01  0.107381D+01 -0.102425D+01  0.503987D+01 -0.133557D+01
      2   0.107381D+01 -0.370206D+00  0.817240D+00 -0.133557D+01  0.150288D+01
      3  -0.102425D+01  0.817240D+00 -0.207671D+01  0.460338D+01 -0.195950D+01
               126 
      1   0.460338D+01
      2  -0.195950D+01
      3   0.678695D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.114145D+01 -0.427432D+00 -0.323473D+00  0.252643D+01  0.388297D+01
      2   0.504652D+01 -0.100762D+01 -0.335213D+00  0.600907D+00 -0.197962D+01
      3   0.721458D+01  0.450208D+01 -0.184735D+00  0.106456D+02 -0.550290D+01
                 6             7             8             9            10 
      1  -0.483937D+01  0.267414D+01  0.192722D+01 -0.442521D+01 -0.512785D+00
      2  -0.181942D+01 -0.974204D+01 -0.192077D+01 -0.298734D+01 -0.154499D+02
      3  -0.776165D+00 -0.272177D+01 -0.342425D+00 -0.626529D+00 -0.138968D+02
                11            12            13            14            15 
      1   0.819421D+00  0.853828D+00 -0.195259D+00  0.141442D+01 -0.854158D+01
      2   0.116724D+01  0.295988D+01  0.690814D+00 -0.226433D+01  0.613677D+01
      3  -0.917409D+01  0.340741D-01  0.114160D+02 -0.232126D+01  0.262111D+01
                16            17            18            19            20 
      1   0.145720D+00  0.789400D+01 -0.280818D+01 -0.178145D+01 -0.149643D-01
      2  -0.158181D+02  0.644574D+01 -0.211499D+02  0.704620D+01  0.713158D+00
      3   0.598060D+00  0.518996D+01 -0.621537D+01  0.286118D+01 -0.672748D+01
                21            22            23            24            25 
      1   0.167543D+00 -0.310048D+01  0.119357D+01  0.835286D+00 -0.420249D+00
      2   0.463216D+01  0.173596D+01  0.179492D-01  0.132955D+01 -0.588586D+01
      3   0.987762D+00  0.288519D+00 -0.169949D+01  0.247960D+01  0.121817D+01
                26            27            28            29            30 
      1   0.366539D+01 -0.338067D+00  0.169902D+01  0.519904D+00 -0.178588D+01
      2  -0.133256D+01 -0.380685D+01 -0.875944D-01  0.163713D-01  0.319810D+01
      3   0.175053D+01  0.725516D+00 -0.159179D+02 -0.590126D+01 -0.272149D+01
                31            32            33            34            35 
      1   0.169897D+01 -0.650467D+01 -0.154635D+01 -0.277403D+01  0.870382D+01
      2   0.315216D+00 -0.843532D+00 -0.417307D+00 -0.369129D+01  0.248727D+00
      3   0.151343D+01  0.166412D+01 -0.957609D+00 -0.367030D+01  0.100716D+01
                36            37            38            39            40 
      1  -0.588154D+01 -0.270689D+00  0.123993D+01  0.249482D+01  0.225237D+01
      2  -0.128036D+01 -0.104836D+02 -0.542285D+00 -0.420563D+01  0.398314D+01
      3   0.197760D+01 -0.841693D+01  0.226779D+01  0.250407D+00  0.656195D+01
                41            42            43            44            45 
      1  -0.579735D+01  0.502099D+01 -0.261198D+00  0.593216D+01  0.604882D+01
      2  -0.790561D+00 -0.431459D+01 -0.168775D+02 -0.187675D+01  0.550082D+01
      3   0.129693D+02 -0.859295D+00 -0.278231D+01 -0.225326D+01  0.781114D+00
                46            47            48            49            50 
      1   0.107338D+00  0.113352D+01 -0.369132D+01  0.231006D+00  0.273045D+01
      2   0.227499D+01  0.846448D+00  0.620186D+01 -0.483341D+01  0.244776D+01
      3  -0.655307D+00 -0.769268D+01 -0.123998D+01  0.425680D+01 -0.215059D+02
                51            52            53            54            55 
      1  -0.921254D+01 -0.430780D-01  0.192712D+01 -0.241419D+01 -0.228572D+01
      2   0.659685D+01  0.316465D+01  0.587418D+01  0.292901D+01  0.191129D+01
      3  -0.262908D+01  0.250299D+00 -0.189085D+01 -0.582810D+01 -0.551663D+01
                56            57            58            59            60 
      1  -0.441390D+01  0.219329D+01 -0.448820D+01 -0.198855D+01 -0.226675D+01
      2   0.289359D+01  0.754603D+01  0.112884D+01  0.278928D+00 -0.334843D-01
      3  -0.148683D+02  0.182755D-01 -0.118365D+02 -0.519412D+01  0.312904D+01
                61            62            63            64            65 
      1   0.114984D+01  0.296724D+01 -0.165354D+01  0.303319D+00 -0.594639D+00
      2   0.556569D+01 -0.182207D+01 -0.745161D+01  0.116443D+01 -0.342602D+00
      3   0.174759D+01  0.232724D+01  0.243835D+01  0.658116D-01  0.352862D+00
                66            67            68            69            70 
      1   0.422912D-01  0.281701D+00  0.110974D+01 -0.278932D+00  0.116339D+00
      2  -0.208587D+00 -0.881956D+00  0.853603D+00  0.311412D+00 -0.299163D+01
      3  -0.477650D+00  0.235471D+01 -0.115587D+00 -0.632499D+00  0.870264D+00
                71            72            73            74            75 
      1   0.333090D+01 -0.480255D+00  0.139404D+01 -0.102614D+01 -0.772065D+00
      2   0.530664D+00  0.211847D+01  0.218608D+01  0.258541D+00  0.626486D+00
      3  -0.378427D+00 -0.428564D+00  0.345829D+00 -0.253601D+01 -0.864816D+00
                76            77            78            79            80 
      1  -0.992359D+00  0.693994D+00  0.924601D+00 -0.134710D+01  0.245954D+01
      2  -0.114690D+01  0.104659D+01  0.119014D+01 -0.477954D+01  0.355769D+00
      3  -0.233085D+00 -0.140380D+00 -0.465757D+00 -0.212133D+01 -0.955243D-01
                81            82            83            84            85 
      1   0.530101D+01 -0.116757D+01 -0.657241D+00 -0.826656D+00 -0.133847D+01
      2   0.485358D+01  0.514932D+00  0.618036D+00  0.142570D+01  0.145655D+01
      3   0.197125D+01  0.347826D+01 -0.133586D+01  0.945243D-01  0.536135D+01
                86            87            88            89            90 
      1  -0.357078D+01 -0.204896D+01 -0.106190D+01 -0.233207D+00  0.237897D+00
      2   0.149338D+01 -0.460324D+00 -0.510467D+00 -0.437470D+00 -0.227973D+00
      3   0.577931D+01  0.210052D+00  0.159921D+01  0.109408D+01  0.145664D+01
                91            92            93            94            95 
      1   0.341627D+01  0.377210D+01  0.130831D+00  0.450983D+01  0.344000D+01
      2  -0.276397D+01 -0.214950D+01 -0.167580D+01 -0.957038D+00 -0.323112D+01
      3   0.876493D+01  0.901214D+01 -0.131315D+01  0.116024D+02  0.130726D+02
                96            97            98            99           100 
      1  -0.182765D+01  0.226518D+00  0.837784D+00 -0.124412D+01 -0.275158D+01
      2  -0.263728D+01 -0.186971D+01 -0.196367D+01 -0.533276D+00 -0.342559D+00
      3  -0.396583D+00 -0.106878D+01  0.256136D+00  0.648438D+00  0.202560D+02
               101           102           103           104           105 
      1  -0.454055D+00 -0.251517D+01 -0.290222D+00 -0.845306D+00 -0.124435D+01
      2   0.454948D+00  0.565969D+00 -0.149450D-01  0.580698D+00  0.131745D+01
      3  -0.972903D+00  0.305094D+01  0.327442D+01  0.160624D+01 -0.485970D+00
               106           107           108           109           110 
      1  -0.309332D+00 -0.336794D+00 -0.854496D+00  0.343386D+00 -0.101131D+01
      2  -0.155645D+01  0.136290D+01  0.347436D+00  0.289864D-01 -0.346286D+00
      3   0.585501D+01 -0.599745D+00 -0.621356D+00 -0.101592D+01  0.456716D+00
               111           112           113           114           115 
      1   0.311353D+01 -0.455986D+00  0.356462D+01 -0.555497D+01  0.175538D+01
      2   0.662685D+00  0.433618D+00  0.412493D+00 -0.720945D+00 -0.153553D+01
      3   0.262541D+00  0.280932D+01  0.536928D+00 -0.362462D+00 -0.219852D+01
               116           117           118           119           120 
      1  -0.439897D+01  0.762392D+01  0.364978D+00  0.111481D+01  0.918431D+00
      2  -0.706019D+00  0.124351D+01  0.858864D+01 -0.140426D+01  0.105203D+02
      3   0.154888D+00 -0.844943D+00  0.198759D+01 -0.542241D+01  0.912504D+00
               121           122           123           124           125 
      1  -0.273786D+00 -0.498887D+00 -0.133334D+01  0.594204D+00  0.336320D+01
      2  -0.251078D+01  0.197777D+01 -0.647883D+01  0.103602D+02 -0.520132D+01
      3  -0.184729D+01  0.129379D+01 -0.124260D+01  0.242440D+01 -0.621977D+01
               126 
      1   0.207876D+01
      2   0.208127D+02
      3   0.456595D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.540258D+02 -0.460099D+01  0.318782D+01 -0.837917D+01  0.150741D+02
      2   0.276040D+02  0.207668D+01 -0.254256D+01  0.202814D+01 -0.151922D+02
      3   0.264218D+02  0.252431D+01 -0.645263D+00  0.635104D+01  0.118023D+00
      4   0.734337D+00 -0.103401D+02 -0.261538D+01  0.118758D+02  0.319223D+01
      5   0.592205D+01 -0.215713D+01 -0.780507D+01  0.200461D+01 -0.246402D+00
      6  -0.278068D+01  0.122152D+01 -0.506398D+00  0.125478D+01  0.547580D+00
                 6             7             8             9            10 
      1   0.564274D+01  0.671764D+01  0.480442D+01  0.100740D+02  0.834164D+02
      2  -0.339060D+00 -0.694221D+01 -0.136256D+01  0.262171D+01 -0.392119D+02
      3  -0.530368D+01  0.224572D+00 -0.344186D+01 -0.126957D+02 -0.442045D+02
      4  -0.102680D+01  0.523443D+00  0.271499D+01 -0.249138D+01  0.531264D+01
      5  -0.363106D+01  0.422021D+01 -0.551703D+00 -0.345696D+01 -0.280096D+02
      6   0.438374D+01 -0.118951D+01  0.244263D+01  0.947251D+00  0.452968D+01
                11            12            13            14            15 
      1   0.117223D+02 -0.249200D+02  0.207589D+02 -0.191142D+01 -0.502400D+00
      2  -0.871305D+01  0.133645D+02 -0.163857D+02  0.191133D+02  0.799324D+00
      3  -0.300923D+01  0.115555D+02 -0.437323D+01 -0.172018D+02 -0.296924D+00
      4   0.251855D+02  0.551728D+01  0.293629D+02 -0.494718D+01 -0.535093D+01
      5   0.515934D+01  0.568992D+01  0.561129D+01 -0.459666D+01  0.128596D+02
      6  -0.432853D+00  0.176533D+01 -0.823011D+00  0.514234D+01  0.116434D+02
                16            17            18            19            20 
      1  -0.308704D+02 -0.439176D+00 -0.946875D+01  0.581127D-01 -0.173142D+01
      2   0.199574D+02 -0.188186D+01 -0.349179D+01  0.170021D+01 -0.103253D+01
      3   0.109130D+02  0.232103D+01  0.129605D+02 -0.175832D+01  0.276394D+01
      4   0.874247D+01 -0.838606D+01  0.111062D+02 -0.186646D+01  0.467252D+01
      5   0.104309D+02  0.118263D+02 -0.417847D+02  0.352627D+01  0.146821D+01
      6   0.130789D+01  0.146775D+02  0.969673D+01 -0.111716D+01 -0.225613D+01
                21            22            23            24            25 
      1   0.101343D+01  0.189790D+01  0.446920D+01  0.435942D+01 -0.558790D+01
      2  -0.186478D+01 -0.168591D+01 -0.508856D+01  0.267362D+01  0.183295D+01
      3   0.851346D+00 -0.211989D+00  0.619363D+00 -0.703303D+01  0.375494D+01
      4   0.226041D+01 -0.709378D+01  0.606954D+01  0.119024D+01  0.428083D+01
      5   0.370809D+01  0.142481D+01  0.130237D+01  0.179511D+01 -0.968559D+00
      6   0.169920D+00  0.169294D+01 -0.571154D+00 -0.729625D+01  0.857394D+00
                26            27            28            29            30 
      1   0.471846D+01  0.529778D+01  0.538048D+01  0.197230D+01 -0.217074D+01
      2   0.177915D+01  0.107709D+02 -0.520763D+01 -0.414372D+01  0.168647D+01
      3  -0.649761D+01 -0.160687D+02 -0.172844D+00  0.217142D+01  0.484268D+00
      4  -0.414270D+01 -0.524825D+00 -0.828016D+01 -0.989946D+00 -0.437771D+00
      5  -0.132843D+01 -0.129497D+01 -0.209632D+01  0.749727D+00  0.507963D+01
      6   0.158391D+01 -0.299859D+01 -0.184980D+01 -0.410471D+00  0.454214D+01
                31            32            33            34            35 
      1  -0.117182D+01 -0.132358D+02 -0.711541D+01  0.116661D+01 -0.862829D+01
      2  -0.166821D+01  0.231135D+02  0.600715D+01  0.491567D-01  0.874920D+01
      3   0.284003D+01 -0.987769D+01  0.110827D+01 -0.121576D+01 -0.120907D+00
      4   0.252417D+01 -0.586302D+01 -0.337398D+01 -0.130189D+01 -0.259329D+01
      5   0.115065D+01 -0.229900D+01  0.345492D+00  0.280015D+01  0.974639D+00
      6  -0.512582D+01  0.997930D+01 -0.664210D+00  0.520587D+01 -0.716101D+01
                36            37            38            39            40 
      1   0.434079D+01 -0.293904D+01  0.872574D+01 -0.197075D+00 -0.632790D+01
      2  -0.805762D+01 -0.120834D+01 -0.101474D+02 -0.399548D+01  0.112811D+01
      3   0.371684D+01  0.414738D+01  0.142168D+01  0.419256D+01  0.519979D+01
      4   0.321882D+01 -0.240106D+01 -0.164511D+02 -0.620177D+01 -0.227671D+02
      5  -0.315711D+01 -0.246750D+01 -0.753292D+01 -0.897119D+01 -0.128839D+02
      6   0.125684D+02 -0.746742D+00 -0.193742D+00 -0.292387D+01 -0.100299D+01
                41            42            43            44            45 
      1   0.852535D+00 -0.119876D+01  0.293505D+01 -0.512626D+01 -0.407148D+01
      2  -0.133421D+02  0.525598D+01 -0.356599D+01 -0.117294D+01 -0.235863D+01
      3   0.124895D+02 -0.405722D+01  0.630948D+00  0.629920D+01  0.643011D+01
      4  -0.268804D+02 -0.508331D+01 -0.131253D+02  0.111888D+01 -0.235465D+01
      5  -0.569818D+01 -0.827913D+01 -0.251926D+01 -0.166602D+01  0.470107D+01
      6  -0.470844D+01 -0.835030D+01 -0.160512D+01  0.291236D+01 -0.520259D+01
                46            47            48            49            50 
      1   0.224971D+02  0.982049D+01  0.350938D+01  0.114769D+02 -0.123129D+02
      2  -0.708499D+01  0.169910D+01 -0.233441D+01  0.156216D+01  0.341151D+02
      3  -0.154121D+02 -0.115196D+02 -0.117497D+01 -0.130391D+02 -0.218022D+02
      4   0.254780D+02  0.270634D+02  0.635747D+01  0.309027D+02  0.536113D+02
      5   0.916033D+01  0.671303D+01  0.124478D+02  0.661442D+01  0.106483D+02
      6   0.279231D+01  0.197672D+01  0.522005D+01  0.431074D+01  0.634261D+01
                51            52            53            54            55 
      1  -0.246723D+01  0.302140D+01 -0.172478D+01 -0.174936D+01  0.421710D+02
      2   0.114422D+01 -0.161246D+01  0.151753D+01 -0.370133D+00 -0.252687D+02
      3   0.132301D+01 -0.140894D+01  0.207251D+00  0.211950D+01 -0.169023D+02
      4   0.916171D+01  0.577253D+01  0.603621D+01  0.144398D+02 -0.169454D+02
      5   0.147693D+02  0.144393D+02  0.144101D+02  0.108073D+02 -0.136726D+02
      6   0.140028D+02  0.659758D+01  0.125433D+02  0.651539D+01  0.241910D+01
                56            57            58            59            60 
      1  -0.534670D+01 -0.699267D+01  0.628449D+01  0.108491D+02 -0.250403D+01
      2   0.548617D+00  0.847704D+01 -0.732103D+01 -0.293516D+01  0.547809D+00
      3   0.479808D+01 -0.148437D+01  0.103654D+01 -0.791392D+01  0.195622D+01
      4   0.192087D+02  0.481844D+01  0.187774D+02 -0.649512D+01 -0.232212D+01
      5   0.412835D+01  0.163964D+02  0.747214D+00 -0.414361D+01 -0.121382D+01
      6  -0.150126D+01 -0.366660D+01 -0.649013D+00  0.154423D+01  0.683886D+01
                61            62            63            64            65 
      1  -0.380210D+01  0.168689D+01  0.311970D+01  0.204334D+00  0.152595D+00
      2   0.463077D+01 -0.154721D+01 -0.108712D+02 -0.369469D+01  0.763392D+00
      3  -0.828671D+00 -0.139674D+00  0.775151D+01  0.349035D+01 -0.915987D+00
      4   0.614854D+01 -0.487302D+01 -0.677500D+01 -0.336412D+00  0.728630D+00
      5   0.162769D+02 -0.637561D+01 -0.168898D+02 -0.831212D+00  0.978353D+00
      6  -0.214598D+01  0.520713D+01  0.332431D+01  0.120578D+01 -0.383842D+00
                66            67            68            69            70 
      1   0.117990D+01  0.228295D+00 -0.446817D+01 -0.346880D+01  0.149732D+01
      2   0.940995D+00  0.875116D+00 -0.857841D-01 -0.200389D+01  0.659734D+00
      3  -0.212090D+01 -0.110341D+01  0.455395D+01  0.547269D+01 -0.215706D+01
      4   0.526715D+00  0.270882D+01 -0.750989D+00 -0.516188D-01  0.837692D+00
      5   0.441958D+01  0.120747D+01 -0.241611D+00 -0.431733D+00  0.443353D+01
      6  -0.160373D+00 -0.637595D+00  0.369399D+01  0.741567D+01 -0.654699D+00
                71            72            73            74            75 
      1  -0.238241D+01 -0.187657D+02  0.390299D+01  0.164010D+00  0.294725D+01
      2  -0.400977D+01 -0.144630D+02 -0.490665D+01  0.202872D+00  0.848984D+00
      3   0.639218D+01  0.332287D+02  0.100366D+01 -0.366883D+00 -0.379623D+01
      4   0.836184D+00  0.289730D+00 -0.651340D+00  0.259071D+01 -0.155656D+00
      5   0.403748D+00  0.399326D+00 -0.193020D+01  0.742348D+00  0.606105D+01
      6   0.499960D+01  0.506899D+01  0.603993D+00 -0.561958D+00  0.334009D+00
                76            77            78            79            80 
      1   0.463874D+01 -0.443736D+01 -0.262529D+01  0.956506D+01  0.658229D+00
      2  -0.121379D+01  0.149538D+01 -0.166304D+01 -0.751290D+00 -0.122738D+01
      3  -0.342495D+01  0.294198D+01  0.428833D+01 -0.881377D+01  0.569151D+00
      4  -0.444308D+00  0.760815D+00  0.101702D+01 -0.191964D+01  0.345411D+00
      5   0.551666D+00  0.490824D+00  0.134291D+01  0.209290D+01 -0.612899D+00
      6  -0.855825D+00  0.380008D+00  0.368070D+01  0.120846D+01  0.366067D+01
                81            82            83            84            85 
      1  -0.233296D+02  0.146191D+01 -0.219337D+01  0.118507D+00 -0.107121D+02
      2  -0.831557D+01  0.205735D+01  0.298183D+01  0.963269D-01  0.994656D+01
      3   0.316452D+02 -0.351926D+01 -0.788452D+00 -0.214833D+00  0.765535D+00
      4   0.978926D+00  0.182683D+01  0.654731D+01  0.453325D+00  0.186071D+01
      5   0.487478D+01 -0.225274D+00 -0.279350D+00  0.222577D+01 -0.848206D+00
      6  -0.462358D+01  0.449442D+00 -0.915589D+00  0.471550D+00 -0.171545D+01
                86            87            88            89            90 
      1  -0.229022D+02  0.280350D+01 -0.311725D+01 -0.515234D+00 -0.477341D+01
      2   0.301866D+02 -0.200238D+01  0.276320D+01  0.115247D+01  0.253069D+01
      3  -0.728442D+01 -0.801121D+00  0.354042D+00 -0.637231D+00  0.224271D+01
      4  -0.488393D+01  0.398190D+00  0.781181D-02 -0.157468D+01 -0.431201D+00
      5  -0.490625D+00 -0.450972D+00  0.582379D+00 -0.864220D+00 -0.475105D+00
      6  -0.555263D+01  0.412894D+01  0.162270D+01  0.453755D+01 -0.834219D+00
                91            92            93            94            95 
      1  -0.130222D+02 -0.517920D+01  0.202090D+01 -0.130768D+02 -0.825752D+01
      2   0.104095D+02  0.194465D+01 -0.300320D+01  0.743152D+01  0.915914D+01
      3   0.261269D+01  0.323455D+01  0.982302D+00  0.564529D+01 -0.901623D+00
      4  -0.177260D+01 -0.254249D+01 -0.124202D+01  0.410822D+01 -0.138318D+02
      5   0.391256D+01 -0.518051D-01 -0.373068D+01  0.442247D+01 -0.269365D+01
      6  -0.178810D+01 -0.360200D+00 -0.956381D+00 -0.287925D+01  0.411791D+01
                96            97            98            99           100 
      1   0.643265D+00  0.175088D+01 -0.242568D+01 -0.287394D+01  0.477585D+01
      2  -0.524938D+00 -0.127605D+01  0.195099D+01  0.963110D+00  0.146299D+01
      3  -0.118326D+00 -0.474833D+00  0.474689D+00  0.191083D+01 -0.623884D+01
      4  -0.454699D+01  0.341905D+00 -0.223677D+01 -0.216851D+01  0.115412D+02
      5  -0.539175D+01  0.165849D+01 -0.220635D+01 -0.200025D+01 -0.332040D+00
      6   0.327530D+01 -0.679302D+00  0.360927D+01  0.382075D+01  0.269758D+01
               101           102           103           104           105 
      1  -0.788822D+01  0.173682D+01 -0.320111D+01 -0.240169D+01 -0.145024D+00
      2   0.115574D+02  0.111239D+00  0.596421D+01  0.601199D+01  0.546877D+00
      3  -0.366920D+01 -0.184806D+01 -0.276310D+01 -0.361030D+01 -0.401853D+00
      4   0.681654D+01  0.170142D+01  0.775975D+01  0.733865D+01  0.113950D+01
      5  -0.182286D+00 -0.463922D-02 -0.813646D+00  0.542623D+00  0.181389D+01
      6  -0.716340D+00  0.393700D+01 -0.920566D-02 -0.346117D-01  0.272024D+01
               106           107           108           109           110 
      1  -0.339906D+00 -0.137669D+01 -0.151416D+01 -0.115167D+01  0.178498D+01
      2   0.584814D+00  0.164348D+01  0.745533D+00  0.144026D+01 -0.172055D+01
      3  -0.244909D+00 -0.266789D+00  0.768624D+00 -0.288584D+00 -0.644369D-01
      4   0.347658D+01  0.122504D+01  0.181367D+01 -0.220416D+01  0.453764D+01
      5   0.179485D+01  0.152332D+01  0.238096D+00  0.146480D+01 -0.243617D+01
      6   0.513509D+00  0.358889D+01  0.129936D+01 -0.284466D+01  0.334572D+01
               111           112           113           114           115 
      1  -0.140580D+01  0.176221D+01 -0.136676D+02  0.855345D+01 -0.296779D+01
      2   0.618681D+00 -0.203490D+01  0.157377D+02 -0.886714D+01  0.149411D+01
      3   0.787117D+00  0.272698D+00 -0.207016D+01  0.313693D+00  0.147369D+01
      4  -0.328612D+01  0.422710D+01 -0.269445D+01  0.190381D+01 -0.339612D+01
      5   0.346245D+01 -0.110114D+01  0.146610D+01 -0.109098D+01  0.322890D+01
      6  -0.556765D+01  0.228684D+01 -0.152633D+02  0.145226D+02 -0.514045D+01
               116           117           118           119           120 
      1   0.132316D+02 -0.135715D+02  0.304631D+02 -0.618320D+01  0.189784D+02
      2  -0.113340D+02  0.720456D+01 -0.196878D+02  0.337304D+01 -0.119069D+02
      3  -0.189765D+01  0.636694D+01 -0.107754D+02  0.281016D+01 -0.707154D+01
      4   0.332569D+01 -0.408479D+01 -0.952090D+01  0.903131D+01 -0.532241D+01
      5  -0.228306D+01  0.327013D+01  0.248334D+02 -0.492575D+01  0.248509D+02
      6   0.188023D+02 -0.194749D+02 -0.357073D+01  0.118843D+01 -0.265872D+01
               121           122           123           124           125 
      1  -0.478821D+01  0.164388D+01 -0.355806D+01  0.205283D+02 -0.406372D+01
      2   0.259300D+01 -0.877435D+00  0.159072D+01 -0.173272D+02  0.416024D+01
      3   0.219521D+01 -0.766440D+00  0.196733D+01 -0.320111D+01 -0.965254D-01
      4   0.859208D+01 -0.371117D+01  0.619992D+01 -0.103888D+02  0.820411D+01
      5  -0.808775D+01  0.595957D+01 -0.124369D+02  0.339238D+02 -0.123354D+02
      6   0.340749D+01 -0.324388D+01  0.752850D+01 -0.498386D+01  0.465461D+01
               126 
      1   0.147324D+02
      2  -0.194619D+02
      3   0.472954D+01
      4  -0.130167D+02
      5   0.440228D+02
      6  -0.773329D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug 12 21:19:08 2021, MaxMem=  5368709120 cpu:            8961.5 elap:            1121.6
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -89.46519 -19.51767 -19.46580 -14.64662 -10.57853
 Alpha  occ. eigenvalues --  -10.51104 -10.49680  -8.13239  -6.12473  -6.12185
 Alpha  occ. eigenvalues --   -6.11645  -1.25289  -1.16252  -1.07359  -0.95174
 Alpha  occ. eigenvalues --   -0.86826  -0.77173  -0.73401  -0.67268  -0.66094
 Alpha  occ. eigenvalues --   -0.62250  -0.58218  -0.57365  -0.55419  -0.53910
 Alpha  occ. eigenvalues --   -0.50875  -0.49230  -0.45477  -0.43838  -0.42385
 Alpha  occ. eigenvalues --   -0.38222  -0.36487
 Alpha virt. eigenvalues --   -0.01924  -0.00959   0.00125   0.00564   0.02100
 Alpha virt. eigenvalues --    0.02229   0.02434   0.04327   0.04687   0.06024
 Alpha virt. eigenvalues --    0.07632   0.08189   0.08598   0.09055   0.09256
 Alpha virt. eigenvalues --    0.09987   0.11417   0.11608   0.12559   0.12947
 Alpha virt. eigenvalues --    0.13308   0.13776   0.14973   0.15839   0.16149
 Alpha virt. eigenvalues --    0.16911   0.18157   0.18732   0.21403   0.21533
 Alpha virt. eigenvalues --    0.22240   0.23450   0.24621   0.24879   0.25214
 Alpha virt. eigenvalues --    0.25514   0.27665   0.28700   0.28773   0.29471
 Alpha virt. eigenvalues --    0.30903   0.31219   0.32233   0.32904   0.34237
 Alpha virt. eigenvalues --    0.35677   0.37053   0.38044   0.38390   0.39130
 Alpha virt. eigenvalues --    0.40650   0.41015   0.41673   0.42907   0.43444
 Alpha virt. eigenvalues --    0.44848   0.45384   0.46942   0.47483   0.47955
 Alpha virt. eigenvalues --    0.48381   0.49380   0.50239   0.51557   0.52996
 Alpha virt. eigenvalues --    0.54341   0.54577   0.55406   0.56177   0.57827
 Alpha virt. eigenvalues --    0.58300   0.59213   0.61284   0.62152   0.62613
 Alpha virt. eigenvalues --    0.63797   0.65344   0.66173   0.66801   0.67671
 Alpha virt. eigenvalues --    0.69171   0.71482   0.73233   0.73883   0.74689
 Alpha virt. eigenvalues --    0.75114   0.76503   0.77645   0.79359   0.80308
 Alpha virt. eigenvalues --    0.81978   0.84327   0.87125   0.88041   0.89589
 Alpha virt. eigenvalues --    0.90304   0.91437   0.94899   0.96204   0.96706
 Alpha virt. eigenvalues --    0.99228   1.00679   1.02681   1.03520   1.04409
 Alpha virt. eigenvalues --    1.04934   1.09020   1.09206   1.10032   1.11462
 Alpha virt. eigenvalues --    1.12349   1.14041   1.16516   1.17223   1.17652
 Alpha virt. eigenvalues --    1.20521   1.24028   1.24566   1.25251   1.28045
 Alpha virt. eigenvalues --    1.28964   1.31230   1.34643   1.36509   1.39892
 Alpha virt. eigenvalues --    1.44421   1.46185   1.48170   1.51293   1.52727
 Alpha virt. eigenvalues --    1.55214   1.59119   1.60181   1.62324   1.68729
 Alpha virt. eigenvalues --    1.69556   1.71048   1.72182   1.72820   1.74076
 Alpha virt. eigenvalues --    1.78833   1.82013   1.83350   1.84647   1.85216
 Alpha virt. eigenvalues --    1.86649   1.91533   1.93706   1.96880   1.97798
 Alpha virt. eigenvalues --    2.01744   2.03427   2.08141   2.08883   2.11220
 Alpha virt. eigenvalues --    2.13399   2.15246   2.16813   2.19368   2.20329
 Alpha virt. eigenvalues --    2.20980   2.23453   2.26473   2.30025   2.32436
 Alpha virt. eigenvalues --    2.32889   2.35956   2.41886   2.43654   2.44243
 Alpha virt. eigenvalues --    2.51568   2.53994   2.62980   2.64714   2.66507
 Alpha virt. eigenvalues --    2.71293   2.75573   2.81540   2.85007   2.87782
 Alpha virt. eigenvalues --    2.96846   3.02502   3.06540   3.21259   3.31872
 Alpha virt. eigenvalues --    3.42630   3.44568   3.45389   3.48671   3.50502
 Alpha virt. eigenvalues --    3.52204   3.53221   3.62044   3.76566   3.86540
 Alpha virt. eigenvalues --    4.00184
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.055632   0.330079   0.061973  -0.017423  -0.070226   0.008089
     2  S    0.330079  15.367844  -0.052337   0.014327  -0.038050   0.003225
     3  C    0.061973  -0.052337   7.239232   0.318392  -1.262593  -0.018100
     4  N   -0.017423   0.014327   0.318392   6.186210  -0.007220  -0.009735
     5  C   -0.070226  -0.038050  -1.262593  -0.007220   6.812807   0.607916
     6  O    0.008089   0.003225  -0.018100  -0.009735   0.607916   7.698515
     7  O   -0.003025   0.001429   0.158495  -0.058137   0.023085  -0.050584
     8  H    0.115030  -0.054323  -0.651593  -0.033168  -0.080330   0.014832
     9  H    0.243189  -0.113723  -0.042336  -0.050898  -0.090496   0.017192
    10  H    0.185688  -0.148603  -0.061825   0.041522   0.049205  -0.024524
    11  H    0.002273  -0.004137  -0.200243   0.071656   0.004088   0.003978
    12  H   -0.052558   0.007846  -0.156385   0.207169   0.011013   0.000941
    13  H   -0.040457   0.009422   0.233461   0.333759  -0.069337   0.003553
    14  H    0.013309   0.290376   0.021778   0.001114  -0.002325  -0.000025
               7          8          9         10         11         12
     1  C   -0.003025   0.115030   0.243189   0.185688   0.002273  -0.052558
     2  S    0.001429  -0.054323  -0.113723  -0.148603  -0.004137   0.007846
     3  C    0.158495  -0.651593  -0.042336  -0.061825  -0.200243  -0.156385
     4  N   -0.058137  -0.033168  -0.050898   0.041522   0.071656   0.207169
     5  C    0.023085  -0.080330  -0.090496   0.049205   0.004088   0.011013
     6  O   -0.050584   0.014832   0.017192  -0.024524   0.003978   0.000941
     7  O    7.914267   0.014191   0.028393  -0.005815   0.221007   0.010158
     8  H    0.014191   1.989211   0.119341  -0.063257   0.018175   0.076281
     9  H    0.028393   0.119341   1.603308  -0.348937  -0.005251  -0.010985
    10  H   -0.005815  -0.063257  -0.348937   1.617178   0.006199   0.019592
    11  H    0.221007   0.018175  -0.005251   0.006199   0.698170   0.012619
    12  H    0.010158   0.076281  -0.010985   0.019592   0.012619   1.044423
    13  H   -0.007682  -0.149727  -0.000056  -0.010251  -0.018992  -0.181960
    14  H    0.000241  -0.010768  -0.091721  -0.021887  -0.000065  -0.009620
              13         14
     1  C   -0.040457   0.013309
     2  S    0.009422   0.290376
     3  C    0.233461   0.021778
     4  N    0.333759   0.001114
     5  C   -0.069337  -0.002325
     6  O    0.003553  -0.000025
     7  O   -0.007682   0.000241
     8  H   -0.149727  -0.010768
     9  H   -0.000056  -0.091721
    10  H   -0.010251  -0.021887
    11  H   -0.018992  -0.000065
    12  H   -0.181960  -0.009620
    13  H    0.866445   0.001893
    14  H    0.001893   0.835152
 Mulliken charges:
               1
     1  C    0.168427
     2  S    0.386624
     3  C    0.412081
     4  N    0.002433
     5  C    0.112461
     6  O   -0.255271
     7  O   -0.246023
     8  H   -0.303895
     9  H   -0.257019
    10  H   -0.234285
    11  H    0.190524
    12  H    0.021467
    13  H    0.029930
    14  H   -0.027453
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C   -0.322877
     2  S    0.359171
     3  C    0.108186
     4  N    0.053829
     5  C    0.112461
     6  O   -0.255271
     7  O   -0.055499
 Electronic spatial extent (au):  <R**2>=           1109.1087
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              3.3049    Y=              2.8140    Z=              0.3174  Tot=              4.3522
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -60.4423   YY=            -50.3942   ZZ=            -46.6347
   XY=             -5.7103   XZ=              4.1767   YZ=             -4.2827
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.9519   YY=              2.0962   ZZ=              5.8557
   XY=             -5.7103   XZ=              4.1767   YZ=             -4.2827
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             20.3611  YYY=             15.1772  ZZZ=              0.0945  XYY=              1.8577
  XXY=             10.3766  XXZ=              8.6003  XZZ=             -0.7802  YZZ=              3.2820
  YYZ=             -0.8122  XYZ=              0.0910
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1071.9514 YYYY=           -277.5410 ZZZZ=           -106.9724 XXXY=            -22.8539
 XXXZ=             39.3873 YYYX=            -13.0792 YYYZ=            -14.4691 ZZZX=              6.5715
 ZZZY=             -4.6774 XXYY=           -239.6530 XXZZ=           -185.6308 YYZZ=            -62.0440
 XXYZ=            -13.2658 YYXZ=             -2.3986 ZZXY=             -4.9197
 N-N= 3.761338853749D+02 E-N=-2.455156146027D+03  KE= 7.184125390573D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Aug 12 21:19:09 2021, MaxMem=  5368709120 cpu:               2.2 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        = 1.26382215D+00 1.11108557D+00 1.24443413D-01
 Polarizability= 8.42091625D+01 1.05342687D+00 6.66948161D+01
                -4.60358257D-01 9.06411348D-01 5.62830567D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 2      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 3     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 4     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 5     -0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 6     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.3655    0.3727        0.4453    0.4572
 2     -0.3655   -0.3727       -1.1758   -1.1870       -8.1282   -8.1679
 3     -0.4453   -0.4572       14.2537   14.2822        1.1908    1.1870
 4      1.1758    1.1870       -0.0000    0.0000       -0.4427   -0.4572
 5     -6.1255   -6.1143        0.4426    0.4572        0.3682    0.3727
 6     -1.1908   -1.1870       -0.3682   -0.3727        0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000       -1.1180   -1.1180        1.3717    1.3717
 2      3.5609    3.5609       -0.0000    0.0000        1.3717    1.3717
 3      3.5609    3.5609       -1.1181   -1.1180       -0.0000    0.0000
 4     -1.1181   -1.1180       -3.5609   -3.5609      -24.5037  -24.5037
 5     -1.3717   -1.3717       42.8467   42.8467        3.5609    3.5609
 6    -18.3430  -18.3430        1.3717    1.3717        1.1180    1.1180
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.2276    0.0000       -0.7984   -1.4907       -2.1405   -1.8290
 2      1.6666    1.4907        4.3421    4.7479       34.0526   32.6716
 3      2.4768    1.8290      -56.9966  -57.1289       -4.6538   -4.7479
 4     -4.3743   -4.7479       -0.0061    0.0000        2.2440    1.8290
 5     24.7011   24.4573       -1.7950   -1.8290       -1.0357   -1.4907
 6      4.7490    4.7479        1.2770    1.4907       -0.1329    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0848    0.0000        6.1404    5.8845       -7.6201   -7.2075
 2     -5.0721   -5.8845       12.2694   11.8968       18.3210   18.4540
 3      6.6806    7.2075        4.5331    4.7197      -13.3001  -11.8968
 4    -11.3924  -11.8968        0.1550    0.0000        7.9610    7.2075
 5    -24.1003  -23.1738       -8.1605   -7.2075        4.1469    5.8845
 6     11.4777   11.8968       -6.1423   -5.8845       -0.6504    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1    -18.7608  -18.5894       21.8739   22.5514       26.7547   25.5451
 2    -36.0689  -36.5953       19.7969   20.0765       27.5926   25.5451
 3    -36.1930  -36.5953       22.1359   22.5514       31.9822   29.8954
 4      3.3774    2.4749       17.7501   18.0059       21.1821   20.7501
 5      3.4988    4.3503       26.3317   26.5401      -19.4972  -18.0059
 6    -48.3855  -47.2902       -6.1346   -4.3503       -6.3082   -2.4749
 Full mass-weighted force constant matrix:
 Low frequencies ---   -2.3624   -1.6798    0.0017    0.0030    0.0039    2.5991
 Low frequencies ---   63.7493  106.0932  129.6830
 Diagonal vibrational polarizability:
       24.6136092      39.9488410      17.0381992
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     63.7472               106.0931               129.6827
 Red. masses --      3.2528                 2.9918                 1.4071
 Frc consts  --      0.0078                 0.0198                 0.0139
 IR Inten    --      0.2202                11.5580                 7.1076
 RamAct Fr= 1--      1.2539                 0.2182                 0.5008
  Dep-P Fr= 1--      0.7426                 0.7045                 0.7416
  Dep-U Fr= 1--      0.8523                 0.8267                 0.8516
 Alpha2 Fr= 1--      0.0002                 0.0002                 0.0001
 Beta2  Fr= 1--      0.1781                 0.0301                 0.0711
 AlphaG Fr= 1--      0.0020                -0.0002                 0.0016
 Gamma2 Fr= 1--      0.4711                 0.2511                 0.2072
 Delta2 Fr= 1--      0.2056                 0.0994                 0.1717
 Raman1 Fr= 1--       5.016                  0.873                  2.003
 ROA1   Fr= 1--      51.808                 27.286                 25.385
 CID1   Fr= 1--      10.329                 31.260                 12.671
 Raman2 Fr= 1--       2.137                  0.361                  0.853
 ROA2   Fr= 1--       9.663                  5.231                  3.599
 CID2   Fr= 1--       4.521                 14.500                  4.219
 Raman3 Fr= 1--       4.275                  0.722                  1.706
 ROA3   Fr= 1--      51.808                 27.286                 25.385
 CID3   Fr= 1--      12.120                 37.815                 14.879
 RC180  Fr= 1--       0.705                  0.653                  0.703
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.02  -0.01    -0.01  -0.17  -0.18     0.00  -0.06  -0.10
     2  16     0.01   0.01   0.07    -0.01   0.13   0.08     0.03  -0.02   0.00
     3   6    -0.01  -0.04  -0.08    -0.02  -0.06  -0.08    -0.02   0.02  -0.02
     4   7     0.00  -0.04  -0.15     0.07  -0.07  -0.03     0.01  -0.00   0.07
     5   6    -0.00  -0.00  -0.02    -0.02  -0.00   0.01    -0.01   0.01   0.01
     6   8    -0.12   0.07  -0.14    -0.08  -0.00   0.09     0.01  -0.02   0.07
     7   8     0.14  -0.07   0.22     0.06   0.06   0.01    -0.04   0.03  -0.05
     8   1    -0.02  -0.12  -0.06    -0.10  -0.01  -0.11    -0.06   0.08  -0.04
     9   1    -0.06   0.07  -0.03    -0.12  -0.43  -0.12     0.00  -0.16  -0.07
    10   1     0.01   0.01   0.04     0.10  -0.16  -0.45     0.01  -0.05  -0.19
    11   1     0.16  -0.09   0.21     0.11   0.04  -0.06    -0.02   0.02  -0.03
    12   1     0.07  -0.02  -0.39     0.04  -0.13   0.11     0.04  -0.06   0.02
    13   1    -0.21  -0.07  -0.12     0.19  -0.03  -0.03    -0.01   0.05   0.10
    14   1    -0.13   0.63   0.31    -0.04  -0.55  -0.11    -0.14   0.86   0.34
                      4                      5                      6
                      A                      A                      A
 Frequencies --    176.1380               250.6238               324.8196
 Red. masses --      5.0203                 6.9625                 1.1121
 Frc consts  --      0.0918                 0.2577                 0.0691
 IR Inten    --     11.6287                 0.2546                24.8188
 RamAct Fr= 1--      0.7358                 2.2614                 0.4145
  Dep-P Fr= 1--      0.7404                 0.1519                 0.7174
  Dep-U Fr= 1--      0.8508                 0.2638                 0.8355
 Alpha2 Fr= 1--      0.0001                 0.0348                 0.0002
 Beta2  Fr= 1--      0.1043                 0.0994                 0.0577
 AlphaG Fr= 1--      0.0002                -0.0082                 0.0063
 Gamma2 Fr= 1--     -0.6112                 0.1734                -0.0100
 Delta2 Fr= 1--     -0.2436                 0.0086                 0.1700
 Raman1 Fr= 1--       2.943                  9.046                  1.658
 ROA1   Fr= 1--     -66.474                 16.918                  4.479
 CID1   Fr= 1--     -22.585                  1.870                  2.702
 Raman2 Fr= 1--       1.252                  1.193                  0.693
 ROA2   Fr= 1--     -12.721                  4.091                 -1.600
 CID2   Fr= 1--     -10.159                  3.429                 -2.311
 Raman3 Fr= 1--       2.504                  2.386                  1.385
 ROA3   Fr= 1--     -66.474                 16.918                  4.479
 CID3   Fr= 1--     -26.545                  7.090                  3.234
 RC180  Fr= 1--       0.702                 -0.472                  0.671
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11   0.07  -0.19     0.14   0.08  -0.11     0.00   0.02   0.01
     2  16    -0.01  -0.12   0.09     0.32  -0.05   0.05     0.01  -0.00  -0.01
     3   6    -0.05   0.19  -0.17    -0.06  -0.00   0.02    -0.01   0.00  -0.01
     4   7    -0.10   0.18  -0.09    -0.24   0.03  -0.02    -0.02   0.02  -0.03
     5   6     0.05   0.03  -0.01    -0.12  -0.02   0.05    -0.02  -0.02  -0.00
     6   8     0.22  -0.06   0.11    -0.23   0.03  -0.01    -0.04  -0.01  -0.01
     7   8     0.04  -0.09   0.11    -0.14   0.02  -0.01     0.03  -0.02   0.03
     8   1    -0.09   0.25  -0.19    -0.16   0.03  -0.01     0.00   0.02  -0.00
     9   1    -0.20  -0.02  -0.18     0.19   0.02  -0.09     0.01   0.06  -0.00
    10   1    -0.22   0.10  -0.31     0.17   0.07  -0.12    -0.00   0.02   0.06
    11   1    -0.08   0.00   0.01    -0.12  -0.00   0.02    -0.02   0.04  -0.19
    12   1    -0.14   0.20   0.02    -0.27   0.20  -0.11    -0.20  -0.06   0.64
    13   1    -0.04   0.22  -0.09    -0.42  -0.03  -0.01     0.65   0.01  -0.21
    14   1    -0.24  -0.44   0.11     0.08  -0.50   0.03    -0.01   0.14   0.05
                      7                      8                      9
                      A                      A                      A
 Frequencies --    340.4982               403.7004               544.9987
 Red. masses --      4.0520                 2.9707                 4.5885
 Frc consts  --      0.2768                 0.2853                 0.8030
 IR Inten    --     14.1065                 2.8112                 3.5215
 RamAct Fr= 1--      0.9276                 0.6771                 2.2514
  Dep-P Fr= 1--      0.2124                 0.2517                 0.3925
  Dep-U Fr= 1--      0.3504                 0.4022                 0.5638
 Alpha2 Fr= 1--      0.0122                 0.0080                 0.0171
 Beta2  Fr= 1--      0.0542                 0.0454                 0.2115
 AlphaG Fr= 1--      0.0018                -0.0096                 0.0011
 Gamma2 Fr= 1--      0.1699                -0.2265                 0.6174
 Delta2 Fr= 1--      0.1440                -0.0439                 0.3434
 Raman1 Fr= 1--       3.710                  2.708                  9.005
 ROA1   Fr= 1--      20.917                -23.151                 70.260
 CID1   Fr= 1--       5.637                 -8.548                  7.802
 Raman2 Fr= 1--       0.650                  0.545                  2.538
 ROA2   Fr= 1--       2.926                 -5.085                 12.071
 CID2   Fr= 1--       4.501                 -9.337                  4.755
 Raman3 Fr= 1--       1.300                  1.089                  5.077
 ROA3   Fr= 1--      20.917                -23.151                 70.260
 CID3   Fr= 1--      16.088                -21.255                 13.839
 RC180  Fr= 1--      -0.299                 -0.196                  0.128
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.06   0.02    -0.05   0.18  -0.03     0.06  -0.06   0.05
     2  16    -0.03  -0.01   0.00     0.03   0.01   0.00    -0.04  -0.01   0.00
     3   6     0.03  -0.04  -0.08    -0.04   0.02  -0.15     0.15   0.15   0.09
     4   7    -0.22  -0.03   0.16     0.21  -0.04   0.10     0.08   0.27  -0.05
     5   6     0.05  -0.06  -0.09    -0.06  -0.04  -0.07     0.03  -0.11  -0.07
     6   8    -0.08  -0.05   0.05    -0.11  -0.07   0.08    -0.25  -0.06   0.09
     7   8     0.29   0.10  -0.09    -0.03  -0.07  -0.01     0.05  -0.15  -0.07
     8   1     0.17   0.11  -0.10    -0.03   0.07  -0.17     0.33   0.19   0.11
     9   1    -0.07   0.19  -0.03    -0.09   0.53  -0.13     0.07  -0.43   0.15
    10   1    -0.03   0.04   0.15    -0.04   0.14   0.31    -0.02  -0.01  -0.33
    11   1     0.53  -0.02  -0.20    -0.02  -0.10   0.13    -0.07  -0.09  -0.02
    12   1    -0.26   0.12   0.15     0.32  -0.28  -0.04     0.12   0.33  -0.23
    13   1    -0.39   0.08   0.27     0.10   0.24   0.30    -0.02   0.08  -0.14
    14   1    -0.01  -0.00  -0.00    -0.09  -0.13   0.02     0.16   0.09  -0.07
                     10                     11                     12
                      A                      A                      A
 Frequencies --    650.8579               670.1143               790.3789
 Red. masses --      4.5565                 5.7286                 6.7141
 Frc consts  --      1.1372                 1.5156                 2.4712
 IR Inten    --      7.0144                10.1681                 3.8062
 RamAct Fr= 1--      1.2894                20.9994                 3.5591
  Dep-P Fr= 1--      0.5974                 0.1492                 0.6653
  Dep-U Fr= 1--      0.7479                 0.2597                 0.7990
 Alpha2 Fr= 1--      0.0037                 0.3253                 0.0054
 Beta2  Fr= 1--      0.1607                 0.9088                 0.4739
 AlphaG Fr= 1--      0.0058                 0.1477                -0.0087
 Gamma2 Fr= 1--     -0.5273                 0.5744                -1.9907
 Delta2 Fr= 1--      0.2472                 0.2682                 0.0666
 Raman1 Fr= 1--       5.158                 83.997                 14.236
 ROA1   Fr= 1--     -42.706                 63.725               -188.976
 CID1   Fr= 1--      -8.280                  0.759                -13.274
 Raman2 Fr= 1--       1.929                 10.906                  5.687
 ROA2   Fr= 1--     -14.632                 11.640                -48.309
 CID2   Fr= 1--      -7.586                  1.067                 -8.494
 Raman3 Fr= 1--       3.858                 21.812                 11.375
 ROA3   Fr= 1--     -42.706                 63.725               -188.976
 CID3   Fr= 1--     -11.071                  2.922                -16.614
 RC180  Fr= 1--       0.496                 -0.481                  0.598
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.11  -0.09     0.29   0.15  -0.22     0.40   0.02  -0.04
     2  16    -0.01  -0.01   0.01    -0.15  -0.04   0.04    -0.10  -0.03   0.04
     3   6    -0.17   0.04   0.18     0.15  -0.04  -0.04     0.07  -0.02  -0.04
     4   7     0.09   0.10  -0.02    -0.02  -0.08   0.00     0.03   0.04  -0.01
     5   6    -0.06  -0.20   0.24     0.22  -0.06   0.24    -0.32   0.04  -0.22
     6   8     0.01  -0.16  -0.17    -0.08   0.14  -0.01     0.07  -0.20  -0.03
     7   8     0.10   0.13  -0.05    -0.07  -0.07  -0.08    -0.08   0.18   0.18
     8   1    -0.44   0.02   0.15    -0.16   0.01  -0.10     0.23   0.07  -0.04
     9   1     0.10  -0.02  -0.03     0.22   0.36  -0.28     0.44   0.01  -0.03
    10   1    -0.03   0.12  -0.16     0.19   0.13   0.06     0.43   0.01   0.04
    11   1     0.42  -0.06  -0.17    -0.20  -0.01   0.12     0.23   0.01  -0.09
    12   1     0.22  -0.12  -0.23    -0.14   0.10   0.20    -0.02   0.17   0.03
    13   1     0.11  -0.00  -0.09    -0.03  -0.03   0.04    -0.09   0.08   0.05
    14   1    -0.27  -0.10   0.11    -0.36  -0.06   0.14     0.07   0.01  -0.03
                     13                     14                     15
                      A                      A                      A
 Frequencies --    837.5774               849.7993               879.0396
 Red. masses --      1.8665                 1.5462                 1.1834
 Frc consts  --      0.7715                 0.6579                 0.5388
 IR Inten    --      9.9611                38.3068                67.6491
 RamAct Fr= 1--     16.5131                 1.9772                 1.8171
  Dep-P Fr= 1--      0.1076                 0.7493                 0.5405
  Dep-U Fr= 1--      0.1943                 0.8567                 0.7018
 Alpha2 Fr= 1--      0.2838                 0.0000                 0.0073
 Beta2  Fr= 1--      0.5346                 0.2823                 0.2125
 AlphaG Fr= 1--     -0.1474                 0.0013                 0.0507
 Gamma2 Fr= 1--     -0.3616                 0.4041                -0.0027
 Delta2 Fr= 1--      0.6568                -0.5941                 0.1891
 Raman1 Fr= 1--      66.053                  7.909                  7.268
 ROA1   Fr= 1--     -13.698                 19.786                  5.792
 CID1   Fr= 1--      -0.207                  2.502                  0.797
 Raman2 Fr= 1--       6.416                  3.388                  2.550
 ROA2   Fr= 1--     -13.933                 14.452                 -1.577
 CID2   Fr= 1--      -2.172                  4.266                 -0.618
 Raman3 Fr= 1--      12.831                  6.775                  5.101
 ROA3   Fr= 1--     -13.698                 19.786                  5.792
 CID3   Fr= 1--      -1.068                  2.920                  1.136
 RC180  Fr= 1--      -0.611                  0.713                  0.404
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.09   0.04     0.04  -0.13  -0.03     0.03  -0.05  -0.00
     2  16     0.00  -0.00   0.02    -0.00   0.01   0.01    -0.00   0.00   0.00
     3   6     0.05   0.01  -0.15    -0.04  -0.05  -0.02    -0.05  -0.01   0.01
     4   7     0.01   0.06  -0.02    -0.03   0.12   0.07    -0.03   0.05  -0.02
     5   6     0.01  -0.07   0.14     0.01   0.01  -0.01     0.00   0.02  -0.03
     6   8    -0.01  -0.03  -0.05     0.00   0.02  -0.00     0.01   0.01   0.02
     7   8    -0.05   0.06   0.01     0.02  -0.02   0.01     0.00  -0.00  -0.05
     8   1    -0.11   0.06  -0.18    -0.15   0.12  -0.08    -0.10  -0.00   0.00
     9   1    -0.19   0.12  -0.05     0.13   0.38  -0.16     0.12   0.10  -0.03
    10   1    -0.07  -0.10   0.19    -0.01  -0.18   0.48    -0.00  -0.07   0.18
    11   1     0.11  -0.05   0.08    -0.21   0.17  -0.35     0.34  -0.33   0.80
    12   1    -0.08   0.15   0.17     0.17  -0.10  -0.36    -0.01  -0.07   0.05
    13   1    -0.11   0.27   0.15     0.17  -0.17  -0.19     0.18   0.00  -0.10
    14   1     0.69   0.19  -0.26    -0.05  -0.05   0.02    -0.07  -0.02   0.03
                     16                     17                     18
                      A                      A                      A
 Frequencies --    898.6714               960.1106              1003.2804
 Red. masses --      1.4791                 1.7972                 1.7796
 Frc consts  --      0.7038                 0.9761                 1.0554
 IR Inten    --     23.2580                94.1396                25.4276
 RamAct Fr= 1--      5.5524                 2.4307                 3.4882
  Dep-P Fr= 1--      0.4432                 0.4337                 0.5744
  Dep-U Fr= 1--      0.6142                 0.6050                 0.7297
 Alpha2 Fr= 1--      0.0350                 0.0159                 0.0115
 Beta2  Fr= 1--      0.5684                 0.2451                 0.4242
 AlphaG Fr= 1--     -0.0341                -0.0272                -0.0013
 Gamma2 Fr= 1--      1.0049                -0.5153                -0.2175
 Delta2 Fr= 1--     -0.4332                -0.1644                -0.2913
 Raman1 Fr= 1--      22.210                  9.723                 13.953
 ROA1   Fr= 1--      82.605                -54.728                -30.198
 CID1   Fr= 1--       3.719                 -5.629                 -2.164
 Raman2 Fr= 1--       6.820                  2.941                  5.091
 ROA2   Fr= 1--      27.582                -11.051                 -2.889
 CID2   Fr= 1--       4.044                 -3.757                 -0.567
 Raman3 Fr= 1--      13.641                  5.883                 10.181
 ROA3   Fr= 1--      82.605                -54.728                -30.198
 CID3   Fr= 1--       6.056                 -9.303                 -2.966
 RC180  Fr= 1--       0.228                  0.210                  0.459
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08   0.08   0.02    -0.08   0.06  -0.03    -0.04  -0.00  -0.14
     2  16    -0.02  -0.02   0.03     0.01   0.00  -0.01    -0.01   0.00   0.03
     3   6    -0.12   0.01  -0.02     0.16  -0.03  -0.03     0.03   0.08   0.14
     4   7    -0.04  -0.01   0.03    -0.06   0.01   0.08     0.03  -0.09  -0.02
     5   6     0.02   0.03  -0.02     0.01  -0.05   0.02    -0.04   0.03  -0.05
     6   8     0.01   0.03   0.01    -0.01  -0.04  -0.02    -0.00  -0.01   0.01
     7   8     0.03  -0.03  -0.03    -0.06   0.07   0.04     0.02  -0.02  -0.01
     8   1    -0.15   0.00  -0.03     0.34   0.11  -0.04    -0.08   0.21   0.09
     9   1    -0.08  -0.21   0.07    -0.25  -0.02  -0.04     0.14   0.32  -0.20
    10   1     0.19   0.09  -0.25    -0.04   0.07  -0.15    -0.40   0.03   0.14
    11   1    -0.06   0.02   0.00     0.06  -0.04   0.24     0.04  -0.03  -0.00
    12   1     0.16  -0.41  -0.24     0.13  -0.14  -0.34    -0.09   0.22   0.06
    13   1     0.23  -0.06  -0.08     0.35  -0.48  -0.37    -0.10  -0.34  -0.12
    14   1     0.62   0.12  -0.25     0.01  -0.00  -0.01     0.53   0.13  -0.20
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1102.9822              1154.7053              1210.1755
 Red. masses --      1.9903                 1.3200                 2.8385
 Frc consts  --      1.4266                 1.0370                 2.4493
 IR Inten    --     14.9703                 4.2058                22.1170
 RamAct Fr= 1--      1.9746                 2.1639                 6.3752
  Dep-P Fr= 1--      0.7159                 0.4786                 0.6573
  Dep-U Fr= 1--      0.8344                 0.6474                 0.7932
 Alpha2 Fr= 1--      0.0012                 0.0118                 0.0106
 Beta2  Fr= 1--      0.2746                 0.2335                 0.8428
 AlphaG Fr= 1--      0.0113                 0.0141                -0.0266
 Gamma2 Fr= 1--      0.5837                 0.0039                 0.4024
 Delta2 Fr= 1--      0.8177                -0.2305                 0.1260
 Raman1 Fr= 1--       7.898                  8.656                 25.501
 ROA1   Fr= 1--      82.198                 -6.999                 42.659
 CID1   Fr= 1--      10.407                 -0.809                  1.673
 Raman2 Fr= 1--       3.295                  2.802                 10.114
 ROA2   Fr= 1--       7.466                  1.938                  8.649
 CID2   Fr= 1--       2.266                  0.692                  0.855
 Raman3 Fr= 1--       6.590                  5.603                 20.227
 ROA3   Fr= 1--      82.198                 -6.999                 42.659
 CID3   Fr= 1--      12.472                 -1.249                  2.109
 RC180  Fr= 1--       0.669                  0.295                  0.586
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.07   0.06     0.03  -0.03   0.07    -0.02   0.00  -0.05
     2  16     0.00   0.01   0.00     0.00  -0.00  -0.01     0.00  -0.01   0.00
     3   6    -0.02   0.21  -0.05    -0.02   0.12  -0.01    -0.08  -0.03   0.11
     4   7    -0.06  -0.11  -0.03     0.02  -0.07  -0.01     0.01   0.02  -0.03
     5   6     0.07  -0.05   0.01    -0.01  -0.00   0.01     0.25  -0.09  -0.16
     6   8    -0.03  -0.03  -0.02    -0.01  -0.01  -0.00    -0.05  -0.08  -0.01
     7   8    -0.02   0.05   0.02     0.01  -0.00  -0.01    -0.03   0.13   0.07
     8   1     0.24   0.20  -0.01    -0.28   0.54  -0.17     0.01  -0.02   0.12
     9   1     0.52  -0.02   0.11    -0.41  -0.01   0.01    -0.30   0.12  -0.12
    10   1    -0.46   0.00   0.05     0.44  -0.09   0.09     0.32  -0.06   0.10
    11   1    -0.09   0.08   0.02     0.03  -0.02   0.02    -0.51   0.35   0.35
    12   1     0.08  -0.48  -0.13    -0.06   0.19   0.00    -0.05  -0.03   0.16
    13   1     0.10   0.10   0.06    -0.05  -0.33  -0.14    -0.10   0.16   0.10
    14   1    -0.14  -0.06   0.05    -0.16  -0.04   0.06     0.10   0.03  -0.04
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1271.3920              1295.8678              1337.0727
 Red. masses --      1.2199                 1.2816                 1.5192
 Frc consts  --      1.1618                 1.2680                 1.6002
 IR Inten    --     18.6911                 5.1753                 5.2111
 RamAct Fr= 1--      1.4675                 5.3295                 4.3017
  Dep-P Fr= 1--      0.3526                 0.3402                 0.3158
  Dep-U Fr= 1--      0.5214                 0.5076                 0.4801
 Alpha2 Fr= 1--      0.0128                 0.0483                 0.0421
 Beta2  Fr= 1--      0.1275                 0.4509                 0.3442
 AlphaG Fr= 1--     -0.0109                 0.1013                 0.0156
 Gamma2 Fr= 1--      0.1306                -2.9091                -1.2988
 Delta2 Fr= 1--      0.0205                -0.1178                -0.3896
 Raman1 Fr= 1--       5.870                 21.318                 17.207
 ROA1   Fr= 1--      13.194               -283.046               -137.153
 CID1   Fr= 1--       2.248                -13.277                 -7.971
 Raman2 Fr= 1--       1.530                  5.411                  4.130
 ROA2   Fr= 1--       2.970                -68.876                -28.055
 CID2   Fr= 1--       1.941                -12.729                 -6.793
 Raman3 Fr= 1--       3.060                 10.822                  8.260
 ROA3   Fr= 1--      13.194               -283.046               -137.153
 CID3   Fr= 1--       4.311                -26.155                -16.604
 RC180  Fr= 1--       0.043                  0.015                 -0.040
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10   0.01  -0.04    -0.01   0.03   0.05     0.09   0.01   0.01
     2  16    -0.01  -0.01   0.01    -0.00   0.00   0.00     0.00   0.00  -0.00
     3   6    -0.06   0.02  -0.03    -0.03  -0.03  -0.09    -0.16  -0.09  -0.03
     4   7     0.02  -0.00   0.00     0.04   0.01   0.06     0.05   0.01   0.01
     5   6    -0.00  -0.01   0.04     0.05  -0.01  -0.03     0.02  -0.01   0.03
     6   8     0.01   0.02  -0.00    -0.01  -0.02  -0.00     0.01   0.02  -0.00
     7   8     0.00  -0.00  -0.01    -0.00   0.02   0.01    -0.00  -0.00  -0.01
     8   1     0.52   0.09   0.05    -0.44  -0.14  -0.14     0.63   0.35  -0.01
     9   1     0.51  -0.01   0.04     0.48  -0.18   0.17    -0.26  -0.05  -0.02
    10   1     0.61  -0.11   0.11    -0.21   0.07  -0.11    -0.49   0.09  -0.04
    11   1     0.00  -0.01   0.01    -0.15   0.09   0.11    -0.02   0.01   0.04
    12   1    -0.03   0.12   0.04    -0.08   0.43   0.05    -0.05   0.24   0.08
    13   1    -0.04  -0.11  -0.04    -0.01  -0.37  -0.16    -0.08  -0.18  -0.07
    14   1     0.11   0.02  -0.04     0.00   0.01   0.00    -0.02   0.01   0.01
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1375.7338              1414.5585              1482.8228
 Red. masses --      1.3694                 1.5513                 1.0899
 Frc consts  --      1.5270                 1.8289                 1.4119
 IR Inten    --     31.2046               403.9219                 6.6430
 RamAct Fr= 1--      1.7809                 3.9736                 6.4397
  Dep-P Fr= 1--      0.6401                 0.1740                 0.6298
  Dep-U Fr= 1--      0.7805                 0.2965                 0.7728
 Alpha2 Fr= 1--      0.0035                 0.0578                 0.0141
 Beta2  Fr= 1--      0.2317                 0.1964                 0.8295
 AlphaG Fr= 1--     -0.0298                -0.0022                -0.0208
 Gamma2 Fr= 1--      0.3015                -0.1675                 0.5460
 Delta2 Fr= 1--     -0.3473                -0.1513                -0.3341
 Raman1 Fr= 1--       7.124                 15.894                 25.759
 ROA1   Fr= 1--      17.827                -20.923                 41.727
 CID1   Fr= 1--       2.502                 -1.316                  1.620
 Raman2 Fr= 1--       2.780                  2.356                  9.954
 ROA2   Fr= 1--      10.013                 -2.810                 15.778
 CID2   Fr= 1--       3.602                 -1.193                  1.585
 Raman3 Fr= 1--       5.560                  4.713                 19.907
 ROA3   Fr= 1--      17.827                -20.923                 41.727
 CID3   Fr= 1--       3.206                 -4.440                  2.096
 RC180  Fr= 1--       0.561                 -0.407                  0.546
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.04   0.01     0.01  -0.00  -0.01     0.00   0.05  -0.07
     2  16    -0.00   0.00   0.00     0.00  -0.00   0.00     0.00   0.00  -0.00
     3   6     0.04  -0.14   0.04    -0.05   0.03   0.00     0.01   0.01  -0.00
     4   7    -0.01   0.01  -0.05     0.01   0.01   0.01    -0.00  -0.00   0.00
     5   6     0.03  -0.01  -0.03     0.12  -0.05  -0.07    -0.00   0.00   0.00
     6   8     0.00   0.02   0.01    -0.01   0.05   0.02     0.00  -0.00  -0.00
     7   8    -0.03   0.00   0.02    -0.11   0.01   0.05     0.00  -0.00  -0.00
     8   1    -0.20   0.79  -0.24    -0.03  -0.19   0.06    -0.01  -0.04   0.00
     9   1     0.31  -0.12   0.10    -0.03   0.00  -0.01    -0.10  -0.67   0.14
    10   1    -0.04   0.04  -0.05     0.02  -0.01   0.03    -0.09  -0.03   0.71
    11   1     0.12  -0.07  -0.09     0.69  -0.43  -0.49    -0.02   0.01   0.00
    12   1     0.03  -0.17  -0.00     0.01   0.03   0.00     0.01  -0.03  -0.01
    13   1    -0.02   0.23   0.10    -0.02  -0.12  -0.06    -0.01  -0.00   0.00
    14   1     0.02   0.01  -0.01     0.01  -0.00  -0.01     0.01  -0.00  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1664.5146              1841.6237              2684.8470
 Red. masses --      1.0873                 9.6630                 1.0387
 Frc consts  --      1.7749                19.3092                 4.4116
 IR Inten    --     38.7097               332.0430                 0.5865
 RamAct Fr= 1--      3.9496                11.5988               190.1200
  Dep-P Fr= 1--      0.7033                 0.3564                 0.2263
  Dep-U Fr= 1--      0.8258                 0.5255                 0.3691
 Alpha2 Fr= 1--      0.0032                 0.0997                 2.4057
 Beta2  Fr= 1--      0.5436                 1.0159                11.6949
 AlphaG Fr= 1--     -0.0116                 0.0090                -0.2125
 Gamma2 Fr= 1--     -0.4507                 0.0453                -1.1503
 Delta2 Fr= 1--     -0.3778                 0.2245                -1.4150
 Raman1 Fr= 1--      15.798                 46.395                760.480
 ROA1   Fr= 1--     -55.361                 11.537               -155.706
 CID1   Fr= 1--      -3.504                  0.249                 -0.205
 Raman2 Fr= 1--       6.523                 12.191                140.339
 ROA2   Fr= 1--      -7.795                 -0.708                -16.286
 CID2   Fr= 1--      -1.195                 -0.058                 -0.116
 Raman3 Fr= 1--      13.047                 24.381                280.678
 ROA3   Fr= 1--     -55.361                 11.537               -155.706
 CID3   Fr= 1--      -4.243                  0.473                 -0.555
 RC180  Fr= 1--       0.652                  0.051                 -0.262
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00  -0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
     2  16     0.00   0.00   0.00     0.00  -0.00   0.00    -0.01   0.01  -0.03
     3   6    -0.02   0.00   0.01    -0.02  -0.03  -0.00    -0.00  -0.00   0.00
     4   7    -0.02  -0.07   0.01    -0.00  -0.01  -0.00    -0.00  -0.00   0.00
     5   6     0.01  -0.01  -0.00     0.26   0.65   0.17     0.00   0.00   0.00
     6   8    -0.00   0.00   0.00    -0.16  -0.40  -0.10    -0.00  -0.00  -0.00
     7   8    -0.00   0.00   0.00    -0.05  -0.05  -0.00    -0.00  -0.00   0.00
     8   1     0.02   0.03   0.02     0.12   0.09   0.02     0.00  -0.00  -0.00
     9   1    -0.01  -0.01  -0.00     0.01  -0.01  -0.00     0.00  -0.00  -0.01
    10   1     0.01  -0.00   0.02     0.05   0.01   0.02     0.00   0.00  -0.00
    11   1     0.03  -0.02  -0.00     0.40  -0.18  -0.25     0.00   0.00  -0.00
    12   1    -0.05   0.57  -0.44     0.01  -0.01  -0.03     0.00   0.00  -0.00
    13   1     0.53   0.42   0.13     0.00   0.02   0.01     0.00   0.00  -0.00
    14   1     0.00   0.00  -0.00     0.02   0.00  -0.01     0.42  -0.25   0.87
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3032.7371              3071.9768              3139.3509
 Red. masses --      1.0838                 1.0610                 1.1050
 Frc consts  --      5.8732                 5.8994                 6.4163
 IR Inten    --     10.9753                 9.2632                 0.9793
 RamAct Fr= 1--     98.6194                65.4344                44.7107
  Dep-P Fr= 1--      0.1808                 0.0475                 0.5422
  Dep-U Fr= 1--      0.3062                 0.0907                 0.7032
 Alpha2 Fr= 1--      1.4086                 1.3001                 0.1785
 Beta2  Fr= 1--      5.0332                 0.9897                 5.2399
 AlphaG Fr= 1--     -0.2683                 0.3703                -0.1550
 Gamma2 Fr= 1--      3.9960                -0.4558                 0.7487
 Delta2 Fr= 1--      4.1018                -1.5021                 0.2348
 Raman1 Fr= 1--     394.477                261.738                178.843
 ROA1   Fr= 1--     514.876                -91.827                 79.387
 CID1   Fr= 1--       1.305                 -0.351                  0.444
 Raman2 Fr= 1--      60.398                 11.876                 62.878
 ROA2   Fr= 1--      63.090                  1.077                 16.090
 CID2   Fr= 1--       1.045                  0.091                  0.256
 Raman3 Fr= 1--     120.796                 23.753                125.756
 ROA3   Fr= 1--     514.876                -91.827                 79.387
 CID3   Fr= 1--       4.262                 -3.866                  0.631
 RC180  Fr= 1--      -0.388                 -0.819                  0.406
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.01     0.01   0.02  -0.06    -0.00  -0.08  -0.04
     2  16    -0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00   0.00  -0.00
     3   6     0.01  -0.02  -0.08     0.00  -0.00  -0.01     0.00  -0.00  -0.01
     4   7     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00   0.00   0.00
     5   6    -0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
     6   8     0.00   0.00   0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
     7   8    -0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     8   1    -0.15   0.24   0.94    -0.02   0.04   0.15    -0.01   0.01   0.06
     9   1     0.02  -0.05  -0.16    -0.10   0.24   0.82    -0.06   0.11   0.44
    10   1    -0.00   0.02   0.00    -0.06  -0.46  -0.07     0.13   0.87   0.09
    11   1     0.00   0.01   0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
    12   1     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
    13   1    -0.01   0.00  -0.01    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    14   1    -0.00  -0.00   0.00     0.01  -0.00   0.01     0.00  -0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3427.3898              3489.9952              3566.4034
 Red. masses --      1.0641                 1.0516                 1.0922
 Frc consts  --      7.3645                 7.5466                 8.1845
 IR Inten    --    251.3311                 5.3853                23.1422
 RamAct Fr= 1--     69.5756                87.3504                43.9412
  Dep-P Fr= 1--      0.0810                 0.0772                 0.6038
  Dep-U Fr= 1--      0.1499                 0.1433                 0.7529
 Alpha2 Fr= 1--      1.2757                 1.6165                 0.1187
 Beta2  Fr= 1--      1.7386                 2.0866                 5.5142
 AlphaG Fr= 1--      0.4500                 0.2529                -0.1701
 Gamma2 Fr= 1--     -0.8292                11.2079               -11.7908
 Delta2 Fr= 1--     -1.7278                 2.9473                -1.1415
 Raman1 Fr= 1--     278.302                349.402                175.765
 ROA1   Fr= 1--    -134.897               1170.271              -1168.445
 CID1   Fr= 1--      -0.485                  3.349                 -6.648
 Raman2 Fr= 1--      20.864                 25.040                 66.170
 ROA2   Fr= 1--      -6.079                245.412               -273.848
 CID2   Fr= 1--      -0.291                  9.801                 -4.139
 Raman3 Fr= 1--      41.727                 50.080                132.341
 ROA3   Fr= 1--    -134.897               1170.271              -1168.445
 CID3   Fr= 1--      -3.233                 23.368                 -8.829
 RC180  Fr= 1--      -0.700                 -0.713                  0.506
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00   0.00
     2  16    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     3   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
     4   7    -0.01  -0.01   0.00    -0.04  -0.04   0.01    -0.05   0.02  -0.06
     5   6     0.00  -0.01  -0.00     0.00   0.00   0.00     0.00   0.00  -0.00
     6   8     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     7   8    -0.03  -0.05  -0.01     0.01   0.01   0.00     0.00   0.00   0.00
     8   1    -0.00  -0.01  -0.01     0.00   0.00  -0.01    -0.00   0.00   0.01
     9   1     0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
    10   1     0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
    11   1     0.51   0.84   0.12    -0.08  -0.13  -0.02    -0.01  -0.01  -0.00
    12   1     0.13   0.03   0.04     0.75   0.21   0.26     0.50   0.15   0.14
    13   1    -0.02   0.04  -0.06    -0.15   0.28  -0.45     0.19  -0.43   0.69
    14   1    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number 16 and mass  31.97207
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  8 and mass  15.99491
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   121.01975 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   410.161721526.674211784.56527
           X            0.99986  -0.01325   0.01021
           Y            0.01362   0.99923  -0.03687
           Z           -0.00971   0.03700   0.99927
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.21117     0.05673     0.04854
 Rotational constants (GHZ):           4.40007     1.18214     1.01131
 Zero-point vibrational energy     283779.8 (Joules/Mol)
                                   67.82500 (Kcal/Mol)
 Warning -- explicit consideration of   9 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     91.72   152.64   186.58   253.42   360.59
          (Kelvin)            467.34   489.90   580.83   784.13   936.44
                              964.15  1137.18  1205.09  1222.67  1264.74
                             1292.99  1381.39  1443.50  1586.95  1661.36
                             1741.17  1829.25  1864.46  1923.75  1979.37
                             2035.23  2133.45  2394.87  2649.69  3862.90
                             4363.43  4419.89  4516.83  4931.25  5021.32
                             5131.26
 
 Zero-point correction=                           0.108086 (Hartree/Particle)
 Thermal correction to Energy=                    0.116257
 Thermal correction to Enthalpy=                  0.117201
 Thermal correction to Gibbs Free Energy=         0.074641
 Sum of electronic and zero-point Energies=           -722.017131
 Sum of electronic and thermal Energies=              -722.008960
 Sum of electronic and thermal Enthalpies=            -722.008015
 Sum of electronic and thermal Free Energies=         -722.050576
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   72.952             28.254             89.576
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.287
 Rotational               0.889              2.981             28.504
 Vibrational             71.175             22.293             20.785
 Vibration     1          0.597              1.972              4.338
 Vibration     2          0.605              1.944              3.339
 Vibration     3          0.612              1.924              2.951
 Vibration     4          0.628              1.872              2.369
 Vibration     5          0.663              1.762              1.726
 Vibration     6          0.709              1.626              1.286
 Vibration     7          0.720              1.595              1.210
 Vibration     8          0.769              1.462              0.949
 Vibration     9          0.900              1.151              0.555
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.465157D-34        -34.332400        -79.053272
 Total V=0       0.241922D+16         15.383676         35.422223
 Vib (Bot)       0.234909D-47        -47.629101       -109.670058
 Vib (Bot)    1  0.323794D+01          0.510269          1.174939
 Vib (Bot)    2  0.193206D+01          0.286022          0.658589
 Vib (Bot)    3  0.157216D+01          0.196496          0.452448
 Vib (Bot)    4  0.114181D+01          0.057593          0.132612
 Vib (Bot)    5  0.778512D+00         -0.108734         -0.250370
 Vib (Bot)    6  0.577052D+00         -0.238785         -0.549823
 Vib (Bot)    7  0.545161D+00         -0.263475         -0.606674
 Vib (Bot)    8  0.440307D+00         -0.356245         -0.820284
 Vib (Bot)    9  0.289330D+00         -0.538606         -1.240186
 Vib (V=0)       0.122173D+03          2.086975          4.805438
 Vib (V=0)    1  0.377632D+01          0.577069          1.328750
 Vib (V=0)    2  0.249571D+01          0.397195          0.914575
 Vib (V=0)    3  0.214975D+01          0.332388          0.765351
 Vib (V=0)    4  0.174648D+01          0.242165          0.557605
 Vib (V=0)    5  0.142525D+01          0.153890          0.354345
 Vib (V=0)    6  0.126354D+01          0.101588          0.233915
 Vib (V=0)    7  0.123973D+01          0.093327          0.214894
 Vib (V=0)    8  0.116624D+01          0.066786          0.153781
 Vib (V=0)    9  0.107768D+01          0.032489          0.074809
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.523285D+08          7.718738         17.773052
 Rotational      0.378410D+06          5.577963         12.843733
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3  3 3          3 3 3           2                             1     1      1 1 1111 1 1 1   1                                   
     5  4 4          1 0 0           6                             8     6      4 4 3322 2 1 1   09 88887   66   5    4 33  2 1 11   
     6  9 2          3 7 3           8                             4     6      8 1 7397 1 5 0   06 97539   75   4    0 42  5 7 306  
     6  0 7          9 2 3           5                             2     5      3 5 6761 0 5 3   30 99080   01   5    4 05  1 6 064  
 
     X  X X          X X X           X                             X     X      X X XXXX X X X   XX XXXXX   XX   X    X XX  X X XXX  
          X                                                        X     X        X X             X  XX                              
          X                                                        X              X               X  X                               
          X                                                        X              X               X                                  
          X                                                        X              X               X                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000007511   -0.000000448    0.000001023
      2       16          -0.000003275    0.000001154    0.000001829
      3        6          -0.000003591    0.000005826   -0.000003199
      4        7          -0.000002386   -0.000007963    0.000005140
      5        6           0.000007336   -0.000007526   -0.000005413
      6        8          -0.000000364    0.000007272    0.000003100
      7        8          -0.000004865    0.000005814    0.000004709
      8        1           0.000001930   -0.000000444   -0.000001552
      9        1          -0.000000685    0.000000948   -0.000000085
     10        1          -0.000001963    0.000001121   -0.000001041
     11        1          -0.000001339   -0.000004955   -0.000001299
     12        1           0.000000908   -0.000000408   -0.000000227
     13        1           0.000000416   -0.000000855   -0.000001697
     14        1           0.000000366    0.000000463   -0.000001289
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007963 RMS     0.000003640
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.923944D+02  0.914481D+00 -0.745366D+00
      2   0.914481D+00  0.760586D+02  0.237394D+01
      3  -0.745366D+00  0.237394D+01  0.638299D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.271480D+01 -0.614340D+00 -0.135377D+01
      2   0.782188D+01 -0.651221D+01  0.295579D+02
      3   0.723826D+01 -0.176610D+02  0.507468D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.104941D+03 -0.163957D+02  0.154443D+02
      2  -0.617653D+02  0.127149D+02 -0.144512D+02
      3  -0.431759D+02  0.368080D+01 -0.993103D+00
      4  -0.200482D+02  0.169289D+02 -0.171350D+02
      5   0.188103D+02 -0.181000D+02  0.535242D+02
      6  -0.579491D+01 -0.673473D+01  0.250320D+01
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.128399D+02 -0.224160D+01  0.205001D+01 -0.418747D+01  0.238264D+01
      2  -0.224160D+01 -0.284942D+00 -0.555789D+00  0.238264D+01  0.401339D+01
      3   0.205001D+01 -0.555789D+00 -0.290326D-01  0.182738D+00  0.100999D+00
                 6             7             8             9            10 
      1   0.182738D+00  0.394039D+01  0.601326D+00  0.148435D+01  0.139725D+02
      2   0.100999D+00  0.601326D+00  0.135961D+01 -0.104971D+01  0.261461D+01
      3  -0.203383D+01  0.148435D+01 -0.104971D+01 -0.468062D+01 -0.466991D+01
                11            12            13            14            15 
      1   0.261461D+01 -0.466991D+01  0.443646D+01  0.290328D+01  0.747894D+00
      2   0.204165D+01  0.717782D+00  0.290328D+01  0.391979D-01 -0.106202D+01
      3   0.717782D+00 -0.593864D+00  0.747894D+00 -0.106202D+01  0.229982D+01
                16            17            18            19            20 
      1  -0.744420D+01  0.888866D+00  0.669133D+00  0.394173D+01  0.194087D+01
      2   0.888866D+00 -0.179501D+01  0.207877D+01  0.194087D+01 -0.771047D+00
      3   0.669133D+00  0.207877D+01 -0.714427D+01 -0.139302D+01 -0.487488D-01
                21            22            23            24            25 
      1  -0.139302D+01  0.469471D+01 -0.260838D+00  0.536832D+00 -0.371208D+01
      2  -0.487488D-01 -0.260838D+00 -0.217356D+01  0.361074D+00 -0.171320D+00
      3  -0.936103D+00  0.536832D+00  0.361074D+00  0.217904D+01 -0.131173D+01
                26            27            28            29            30 
      1  -0.171320D+00 -0.131173D+01 -0.490547D+01  0.202838D+00 -0.239904D+00
      2  -0.278966D+00  0.254486D+01  0.202838D+00 -0.854946D+00  0.729788D-01
      3   0.254486D+01  0.530056D+01 -0.239904D+00  0.729788D-01  0.122067D+01
                31            32            33            34            35 
      1  -0.120565D+01 -0.501999D+00 -0.713601D+00 -0.342614D+00 -0.619022D+00
      2  -0.501999D+00  0.330684D+01  0.144119D+01 -0.619022D+00  0.293457D+01
      3  -0.713601D+00  0.144119D+01 -0.186145D+01  0.121637D+01 -0.187755D+01
                36            37            38            39            40 
      1   0.121637D+01 -0.344751D+01 -0.512682D+00  0.975076D+00 -0.298489D+00
      2  -0.187755D+01 -0.512682D+00  0.100543D+01  0.115754D+01  0.250193D+01
      3   0.207663D+01  0.975076D+00  0.115754D+01 -0.257179D+00  0.128791D+01
                41            42            43            44            45 
      1   0.250193D+01  0.128791D+01  0.186800D+01  0.160384D+01  0.266149D+00
      2   0.455048D+01  0.935121D+00  0.160384D+01  0.125850D+01 -0.200001D+00
      3   0.935121D+00  0.122246D+00  0.266149D+00 -0.200001D+00 -0.451860D+00
                46            47            48            49            50 
      1  -0.389760D+01 -0.388771D+01 -0.143159D+01 -0.467189D+01 -0.378122D+01
      2  -0.388771D+01 -0.285130D+01 -0.890137D+00 -0.378122D+01 -0.110310D+02
      3  -0.143159D+01 -0.890137D+00 -0.763229D+00 -0.796589D+00 -0.186531D+01
                51            52            53            54            55 
      1  -0.796589D+00 -0.146316D+01 -0.746255D+00 -0.191462D+01 -0.648605D+01
      2  -0.186531D+01 -0.746255D+00 -0.140946D+01 -0.296856D+01  0.108249D+01
      3  -0.230555D+01 -0.191462D+01 -0.296856D+01 -0.220302D+01  0.222120D+01
                56            57            58            59            60 
      1   0.108249D+01  0.222120D+01 -0.171890D+01 -0.354924D+01  0.450680D+00
      2  -0.240515D+01 -0.374292D+00 -0.354924D+01 -0.252184D+00  0.556876D+00
      3  -0.374292D+00 -0.115753D+01  0.450680D+00  0.556876D+00  0.581593D-01
                61            62            63            64            65 
      1   0.158261D+01 -0.769324D+00 -0.175967D+01  0.501759D+00 -0.721248D+00
      2  -0.769324D+00  0.586805D-01  0.119040D+01 -0.721248D+00  0.313879D+00
      3  -0.175967D+01  0.119040D+01  0.251715D+01 -0.873036D+00  0.318222D-01
                66            67            68            69            70 
      1  -0.873036D+00 -0.120457D+01  0.295214D+00 -0.779120D-02 -0.126427D+01
      2   0.318222D-01  0.295214D+00 -0.872129D+00 -0.140107D+01  0.106366D+00
      3   0.823306D+00 -0.779120D-02 -0.140107D+01 -0.157687D+01  0.136154D+00
                71            72            73            74            75 
      1   0.106366D+00  0.136154D+00  0.290872D+00  0.341176D+00  0.805408D+00
      2  -0.188213D+01 -0.154845D+01  0.341176D+00 -0.453053D-02  0.771479D-01
      3  -0.154845D+01 -0.761306D+01  0.805408D+00  0.771479D-01 -0.822454D+00
                76            77            78            79            80 
      1   0.163633D+01 -0.601620D+00 -0.143046D+00  0.244372D+01 -0.871490D-01
      2  -0.601620D+00  0.273271D-01  0.865347D+00 -0.871490D-01  0.858206D+00
      3  -0.143046D+00  0.865347D+00  0.139953D+01 -0.156022D+01 -0.118199D+00
                81            82            83            84            85 
      1  -0.156022D+01 -0.553618D+00 -0.722817D+00 -0.278190D+00 -0.260549D+01
      2  -0.118199D+00 -0.722817D+00 -0.430800D+00  0.225304D+00 -0.182035D+01
      3   0.717207D+01 -0.278190D+00  0.225304D+00 -0.179238D+00  0.214243D+00
                86            87            88            89            90 
      1  -0.182035D+01  0.214243D+00 -0.155394D+01 -0.784542D-01 -0.499781D+00
      2  -0.699793D+01  0.597840D+00 -0.784542D-01 -0.513042D+00 -0.840596D+00
      3   0.597840D+00 -0.762506D+00 -0.499781D+00 -0.840596D+00  0.344225D+00
                91            92            93            94            95 
      1   0.237555D+01  0.168704D+01 -0.850060D+00  0.400984D+01  0.436114D+00
      2   0.168704D+01  0.981812D+00 -0.924255D-01  0.436114D+00  0.391168D+01
      3  -0.850060D+00 -0.924255D-01  0.981776D-01 -0.105932D+01  0.806579D+00
                96            97            98            99           100 
      1  -0.105932D+01 -0.162556D-01 -0.251421D+00 -0.406398D+00  0.609462D+01
      2   0.806579D+00 -0.251421D+00  0.887683D+00  0.763481D+00  0.622135D+00
      3   0.131348D+01 -0.406398D+00  0.763481D+00  0.130509D+01  0.987151D+00
               101           102           103           104           105 
      1   0.622135D+00  0.987151D+00  0.144784D+01  0.153305D+01 -0.151239D-01
      2   0.291398D+01 -0.136392D+00  0.153305D+01  0.199947D+01  0.120407D+00
      3  -0.136392D+00  0.741952D+00 -0.151239D-01  0.120407D+00  0.769017D+00
               106           107           108           109           110 
      1   0.196867D+01  0.103993D-01  0.172975D+00 -0.693352D+00  0.741402D+00
      2   0.103993D-01  0.702020D+00  0.725446D+00  0.741402D+00 -0.815323D+00
      3   0.172975D+00  0.725446D+00  0.383466D+00 -0.476138D+00  0.394158D+00
               111           112           113           114           115 
      1  -0.476138D+00  0.822960D+00 -0.610764D+00  0.339430D+00 -0.104674D+01
      2   0.394158D+00 -0.610764D+00  0.384859D+01 -0.227426D+01  0.847718D+00
      3  -0.134599D+01  0.339430D+00 -0.227426D+01  0.247561D+01 -0.109608D+01
               116           117           118           119           120 
      1   0.847718D+00 -0.109608D+01  0.564643D+01 -0.114650D+01  0.317300D+01
      2  -0.368353D+01  0.325961D+01 -0.114650D+01  0.116129D+01 -0.578944D+00
      3   0.325961D+01 -0.379331D+01  0.317300D+01 -0.578944D+00  0.320050D+01
               121           122           123           124           125 
      1  -0.115570D+01  0.107381D+01 -0.102425D+01  0.503987D+01 -0.133557D+01
      2   0.107381D+01 -0.370207D+00  0.817240D+00 -0.133557D+01  0.150288D+01
      3  -0.102425D+01  0.817240D+00 -0.207671D+01  0.460338D+01 -0.195950D+01
               126 
      1   0.460338D+01
      2  -0.195950D+01
      3   0.678695D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.114145D+01 -0.427432D+00 -0.323474D+00  0.252643D+01  0.388297D+01
      2   0.504652D+01 -0.100762D+01 -0.335213D+00  0.600906D+00 -0.197962D+01
      3   0.721458D+01  0.450208D+01 -0.184735D+00  0.106456D+02 -0.550290D+01
                 6             7             8             9            10 
      1  -0.483937D+01  0.267414D+01  0.192722D+01 -0.442521D+01 -0.512786D+00
      2  -0.181942D+01 -0.974204D+01 -0.192077D+01 -0.298734D+01 -0.154499D+02
      3  -0.776165D+00 -0.272177D+01 -0.342425D+00 -0.626529D+00 -0.138968D+02
                11            12            13            14            15 
      1   0.819421D+00  0.853828D+00 -0.195259D+00  0.141442D+01 -0.854158D+01
      2   0.116724D+01  0.295988D+01  0.690815D+00 -0.226433D+01  0.613677D+01
      3  -0.917409D+01  0.340743D-01  0.114160D+02 -0.232126D+01  0.262111D+01
                16            17            18            19            20 
      1   0.145719D+00  0.789400D+01 -0.280818D+01 -0.178145D+01 -0.149640D-01
      2  -0.158181D+02  0.644574D+01 -0.211499D+02  0.704620D+01  0.713157D+00
      3   0.598061D+00  0.518996D+01 -0.621537D+01  0.286118D+01 -0.672748D+01
                21            22            23            24            25 
      1   0.167544D+00 -0.310048D+01  0.119357D+01  0.835286D+00 -0.420249D+00
      2   0.463216D+01  0.173596D+01  0.179489D-01  0.132955D+01 -0.588586D+01
      3   0.987763D+00  0.288519D+00 -0.169949D+01  0.247960D+01  0.121817D+01
                26            27            28            29            30 
      1   0.366539D+01 -0.338068D+00  0.169902D+01  0.519903D+00 -0.178588D+01
      2  -0.133256D+01 -0.380685D+01 -0.875945D-01  0.163712D-01  0.319810D+01
      3   0.175053D+01  0.725516D+00 -0.159179D+02 -0.590126D+01 -0.272149D+01
                31            32            33            34            35 
      1   0.169896D+01 -0.650467D+01 -0.154635D+01 -0.277403D+01  0.870382D+01
      2   0.315216D+00 -0.843532D+00 -0.417308D+00 -0.369129D+01  0.248727D+00
      3   0.151343D+01  0.166412D+01 -0.957609D+00 -0.367030D+01  0.100716D+01
                36            37            38            39            40 
      1  -0.588154D+01 -0.270689D+00  0.123993D+01  0.249482D+01  0.225237D+01
      2  -0.128036D+01 -0.104836D+02 -0.542284D+00 -0.420563D+01  0.398314D+01
      3   0.197760D+01 -0.841693D+01  0.226779D+01  0.250407D+00  0.656195D+01
                41            42            43            44            45 
      1  -0.579735D+01  0.502098D+01 -0.261199D+00  0.593216D+01  0.604882D+01
      2  -0.790561D+00 -0.431459D+01 -0.168775D+02 -0.187675D+01  0.550081D+01
      3   0.129693D+02 -0.859295D+00 -0.278231D+01 -0.225326D+01  0.781114D+00
                46            47            48            49            50 
      1   0.107339D+00  0.113352D+01 -0.369132D+01  0.231006D+00  0.273045D+01
      2   0.227499D+01  0.846448D+00  0.620186D+01 -0.483341D+01  0.244776D+01
      3  -0.655308D+00 -0.769268D+01 -0.123998D+01  0.425680D+01 -0.215059D+02
                51            52            53            54            55 
      1  -0.921254D+01 -0.430776D-01  0.192712D+01 -0.241419D+01 -0.228572D+01
      2   0.659685D+01  0.316465D+01  0.587418D+01  0.292901D+01  0.191129D+01
      3  -0.262908D+01  0.250298D+00 -0.189085D+01 -0.582810D+01 -0.551663D+01
                56            57            58            59            60 
      1  -0.441390D+01  0.219329D+01 -0.448820D+01 -0.198855D+01 -0.226675D+01
      2   0.289359D+01  0.754603D+01  0.112884D+01  0.278928D+00 -0.334847D-01
      3  -0.148683D+02  0.182758D-01 -0.118365D+02 -0.519412D+01  0.312904D+01
                61            62            63            64            65 
      1   0.114984D+01  0.296724D+01 -0.165354D+01  0.303319D+00 -0.594639D+00
      2   0.556569D+01 -0.182207D+01 -0.745161D+01  0.116443D+01 -0.342602D+00
      3   0.174759D+01  0.232724D+01  0.243835D+01  0.658118D-01  0.352862D+00
                66            67            68            69            70 
      1   0.422911D-01  0.281701D+00  0.110974D+01 -0.278932D+00  0.116339D+00
      2  -0.208587D+00 -0.881956D+00  0.853603D+00  0.311412D+00 -0.299163D+01
      3  -0.477650D+00  0.235471D+01 -0.115587D+00 -0.632499D+00  0.870264D+00
                71            72            73            74            75 
      1   0.333090D+01 -0.480255D+00  0.139404D+01 -0.102614D+01 -0.772065D+00
      2   0.530663D+00  0.211847D+01  0.218608D+01  0.258541D+00  0.626486D+00
      3  -0.378427D+00 -0.428564D+00  0.345828D+00 -0.253601D+01 -0.864816D+00
                76            77            78            79            80 
      1  -0.992359D+00  0.693994D+00  0.924601D+00 -0.134710D+01  0.245955D+01
      2  -0.114690D+01  0.104659D+01  0.119014D+01 -0.477954D+01  0.355769D+00
      3  -0.233085D+00 -0.140380D+00 -0.465757D+00 -0.212133D+01 -0.955241D-01
                81            82            83            84            85 
      1   0.530101D+01 -0.116757D+01 -0.657241D+00 -0.826657D+00 -0.133847D+01
      2   0.485358D+01  0.514932D+00  0.618036D+00  0.142570D+01  0.145655D+01
      3   0.197125D+01  0.347826D+01 -0.133586D+01  0.945243D-01  0.536135D+01
                86            87            88            89            90 
      1  -0.357078D+01 -0.204896D+01 -0.106190D+01 -0.233206D+00  0.237897D+00
      2   0.149338D+01 -0.460324D+00 -0.510467D+00 -0.437470D+00 -0.227973D+00
      3   0.577931D+01  0.210052D+00  0.159921D+01  0.109408D+01  0.145664D+01
                91            92            93            94            95 
      1   0.341627D+01  0.377210D+01  0.130831D+00  0.450983D+01  0.344000D+01
      2  -0.276397D+01 -0.214950D+01 -0.167580D+01 -0.957038D+00 -0.323112D+01
      3   0.876493D+01  0.901214D+01 -0.131315D+01  0.116024D+02  0.130726D+02
                96            97            98            99           100 
      1  -0.182765D+01  0.226518D+00  0.837783D+00 -0.124412D+01 -0.275158D+01
      2  -0.263728D+01 -0.186971D+01 -0.196367D+01 -0.533276D+00 -0.342559D+00
      3  -0.396583D+00 -0.106878D+01  0.256136D+00  0.648438D+00  0.202560D+02
               101           102           103           104           105 
      1  -0.454054D+00 -0.251517D+01 -0.290222D+00 -0.845306D+00 -0.124435D+01
      2   0.454949D+00  0.565969D+00 -0.149449D-01  0.580698D+00  0.131745D+01
      3  -0.972904D+00  0.305094D+01  0.327442D+01  0.160624D+01 -0.485970D+00
               106           107           108           109           110 
      1  -0.309332D+00 -0.336793D+00 -0.854496D+00  0.343386D+00 -0.101130D+01
      2  -0.155645D+01  0.136290D+01  0.347436D+00  0.289864D-01 -0.346286D+00
      3   0.585501D+01 -0.599746D+00 -0.621356D+00 -0.101592D+01  0.456716D+00
               111           112           113           114           115 
      1   0.311353D+01 -0.455985D+00  0.356462D+01 -0.555497D+01  0.175538D+01
      2   0.662685D+00  0.433618D+00  0.412493D+00 -0.720944D+00 -0.153553D+01
      3   0.262541D+00  0.280932D+01  0.536927D+00 -0.362462D+00 -0.219852D+01
               116           117           118           119           120 
      1  -0.439897D+01  0.762392D+01  0.364978D+00  0.111480D+01  0.918432D+00
      2  -0.706019D+00  0.124351D+01  0.858864D+01 -0.140426D+01  0.105203D+02
      3   0.154888D+00 -0.844943D+00  0.198759D+01 -0.542241D+01  0.912504D+00
               121           122           123           124           125 
      1  -0.273787D+00 -0.498887D+00 -0.133334D+01  0.594206D+00  0.336320D+01
      2  -0.251078D+01  0.197777D+01 -0.647883D+01  0.103602D+02 -0.520132D+01
      3  -0.184729D+01  0.129379D+01 -0.124260D+01  0.242440D+01 -0.621977D+01
               126 
      1   0.207876D+01
      2   0.208127D+02
      3   0.456595D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.540258D+02 -0.460099D+01  0.318782D+01 -0.837917D+01  0.150741D+02
      2   0.276040D+02  0.207668D+01 -0.254256D+01  0.202813D+01 -0.151922D+02
      3   0.264218D+02  0.252431D+01 -0.645263D+00  0.635103D+01  0.118022D+00
      4   0.734343D+00 -0.103401D+02 -0.261538D+01  0.118758D+02  0.319223D+01
      5   0.592205D+01 -0.215713D+01 -0.780507D+01  0.200461D+01 -0.246402D+00
      6  -0.278068D+01  0.122152D+01 -0.506397D+00  0.125478D+01  0.547580D+00
                 6             7             8             9            10 
      1   0.564274D+01  0.671764D+01  0.480442D+01  0.100740D+02  0.834164D+02
      2  -0.339059D+00 -0.694221D+01 -0.136256D+01  0.262171D+01 -0.392119D+02
      3  -0.530368D+01  0.224572D+00 -0.344186D+01 -0.126957D+02 -0.442045D+02
      4  -0.102680D+01  0.523442D+00  0.271499D+01 -0.249138D+01  0.531263D+01
      5  -0.363106D+01  0.422021D+01 -0.551704D+00 -0.345696D+01 -0.280096D+02
      6   0.438374D+01 -0.118951D+01  0.244263D+01  0.947252D+00  0.452968D+01
                11            12            13            14            15 
      1   0.117223D+02 -0.249200D+02  0.207589D+02 -0.191142D+01 -0.502399D+00
      2  -0.871305D+01  0.133645D+02 -0.163857D+02  0.191133D+02  0.799324D+00
      3  -0.300923D+01  0.115555D+02 -0.437323D+01 -0.172018D+02 -0.296925D+00
      4   0.251855D+02  0.551729D+01  0.293629D+02 -0.494718D+01 -0.535093D+01
      5   0.515934D+01  0.568992D+01  0.561129D+01 -0.459666D+01  0.128596D+02
      6  -0.432853D+00  0.176533D+01 -0.823011D+00  0.514234D+01  0.116434D+02
                16            17            18            19            20 
      1  -0.308704D+02 -0.439175D+00 -0.946875D+01  0.581124D-01 -0.173142D+01
      2   0.199574D+02 -0.188186D+01 -0.349179D+01  0.170021D+01 -0.103253D+01
      3   0.109130D+02  0.232103D+01  0.129605D+02 -0.175832D+01  0.276394D+01
      4   0.874248D+01 -0.838606D+01  0.111062D+02 -0.186646D+01  0.467253D+01
      5   0.104309D+02  0.118263D+02 -0.417847D+02  0.352627D+01  0.146821D+01
      6   0.130789D+01  0.146775D+02  0.969673D+01 -0.111716D+01 -0.225613D+01
                21            22            23            24            25 
      1   0.101343D+01  0.189790D+01  0.446920D+01  0.435942D+01 -0.558790D+01
      2  -0.186478D+01 -0.168591D+01 -0.508856D+01  0.267362D+01  0.183295D+01
      3   0.851345D+00 -0.211989D+00  0.619362D+00 -0.703303D+01  0.375494D+01
      4   0.226041D+01 -0.709378D+01  0.606954D+01  0.119024D+01  0.428083D+01
      5   0.370809D+01  0.142481D+01  0.130237D+01  0.179511D+01 -0.968559D+00
      6   0.169919D+00  0.169294D+01 -0.571154D+00 -0.729625D+01  0.857394D+00
                26            27            28            29            30 
      1   0.471846D+01  0.529778D+01  0.538047D+01  0.197230D+01 -0.217074D+01
      2   0.177915D+01  0.107709D+02 -0.520763D+01 -0.414372D+01  0.168647D+01
      3  -0.649761D+01 -0.160687D+02 -0.172844D+00  0.217142D+01  0.484268D+00
      4  -0.414270D+01 -0.524825D+00 -0.828016D+01 -0.989946D+00 -0.437771D+00
      5  -0.132843D+01 -0.129497D+01 -0.209632D+01  0.749727D+00  0.507963D+01
      6   0.158391D+01 -0.299859D+01 -0.184980D+01 -0.410470D+00  0.454214D+01
                31            32            33            34            35 
      1  -0.117182D+01 -0.132358D+02 -0.711541D+01  0.116661D+01 -0.862829D+01
      2  -0.166820D+01  0.231135D+02  0.600715D+01  0.491576D-01  0.874920D+01
      3   0.284003D+01 -0.987769D+01  0.110827D+01 -0.121576D+01 -0.120907D+00
      4   0.252417D+01 -0.586301D+01 -0.337398D+01 -0.130189D+01 -0.259329D+01
      5   0.115065D+01 -0.229900D+01  0.345491D+00  0.280015D+01  0.974638D+00
      6  -0.512582D+01  0.997930D+01 -0.664210D+00  0.520587D+01 -0.716101D+01
                36            37            38            39            40 
      1   0.434079D+01 -0.293904D+01  0.872573D+01 -0.197077D+00 -0.632791D+01
      2  -0.805762D+01 -0.120834D+01 -0.101474D+02 -0.399548D+01  0.112811D+01
      3   0.371684D+01  0.414738D+01  0.142168D+01  0.419256D+01  0.519979D+01
      4   0.321882D+01 -0.240106D+01 -0.164511D+02 -0.620177D+01 -0.227671D+02
      5  -0.315711D+01 -0.246751D+01 -0.753292D+01 -0.897119D+01 -0.128839D+02
      6   0.125684D+02 -0.746742D+00 -0.193742D+00 -0.292387D+01 -0.100299D+01
                41            42            43            44            45 
      1   0.852531D+00 -0.119876D+01  0.293504D+01 -0.512626D+01 -0.407148D+01
      2  -0.133421D+02  0.525598D+01 -0.356599D+01 -0.117294D+01 -0.235863D+01
      3   0.124895D+02 -0.405722D+01  0.630948D+00  0.629920D+01  0.643011D+01
      4  -0.268804D+02 -0.508331D+01 -0.131253D+02  0.111889D+01 -0.235465D+01
      5  -0.569818D+01 -0.827913D+01 -0.251926D+01 -0.166602D+01  0.470107D+01
      6  -0.470844D+01 -0.835030D+01 -0.160512D+01  0.291236D+01 -0.520259D+01
                46            47            48            49            50 
      1   0.224971D+02  0.982049D+01  0.350938D+01  0.114769D+02 -0.123129D+02
      2  -0.708500D+01  0.169910D+01 -0.233441D+01  0.156216D+01  0.341151D+02
      3  -0.154121D+02 -0.115196D+02 -0.117497D+01 -0.130391D+02 -0.218022D+02
      4   0.254780D+02  0.270634D+02  0.635747D+01  0.309027D+02  0.536113D+02
      5   0.916033D+01  0.671303D+01  0.124478D+02  0.661442D+01  0.106483D+02
      6   0.279231D+01  0.197672D+01  0.522005D+01  0.431074D+01  0.634260D+01
                51            52            53            54            55 
      1  -0.246722D+01  0.302140D+01 -0.172478D+01 -0.174936D+01  0.421710D+02
      2   0.114422D+01 -0.161246D+01  0.151753D+01 -0.370136D+00 -0.252687D+02
      3   0.132301D+01 -0.140894D+01  0.207251D+00  0.211950D+01 -0.169023D+02
      4   0.916171D+01  0.577253D+01  0.603621D+01  0.144398D+02 -0.169455D+02
      5   0.147693D+02  0.144393D+02  0.144101D+02  0.108073D+02 -0.136726D+02
      6   0.140028D+02  0.659758D+01  0.125433D+02  0.651539D+01  0.241910D+01
                56            57            58            59            60 
      1  -0.534670D+01 -0.699267D+01  0.628449D+01  0.108491D+02 -0.250403D+01
      2   0.548616D+00  0.847704D+01 -0.732103D+01 -0.293515D+01  0.547809D+00
      3   0.479808D+01 -0.148437D+01  0.103654D+01 -0.791392D+01  0.195622D+01
      4   0.192087D+02  0.481844D+01  0.187774D+02 -0.649513D+01 -0.232212D+01
      5   0.412835D+01  0.163964D+02  0.747214D+00 -0.414361D+01 -0.121382D+01
      6  -0.150126D+01 -0.366660D+01 -0.649013D+00  0.154423D+01  0.683886D+01
                61            62            63            64            65 
      1  -0.380210D+01  0.168688D+01  0.311969D+01  0.204334D+00  0.152594D+00
      2   0.463077D+01 -0.154721D+01 -0.108712D+02 -0.369469D+01  0.763392D+00
      3  -0.828671D+00 -0.139674D+00  0.775151D+01  0.349035D+01 -0.915987D+00
      4   0.614854D+01 -0.487302D+01 -0.677500D+01 -0.336412D+00  0.728630D+00
      5   0.162769D+02 -0.637561D+01 -0.168898D+02 -0.831212D+00  0.978353D+00
      6  -0.214599D+01  0.520713D+01  0.332431D+01  0.120578D+01 -0.383842D+00
                66            67            68            69            70 
      1   0.117990D+01  0.228295D+00 -0.446817D+01 -0.346880D+01  0.149732D+01
      2   0.940995D+00  0.875116D+00 -0.857841D-01 -0.200389D+01  0.659733D+00
      3  -0.212090D+01 -0.110341D+01  0.455395D+01  0.547269D+01 -0.215706D+01
      4   0.526715D+00  0.270882D+01 -0.750989D+00 -0.516187D-01  0.837692D+00
      5   0.441958D+01  0.120747D+01 -0.241611D+00 -0.431733D+00  0.443353D+01
      6  -0.160373D+00 -0.637595D+00  0.369399D+01  0.741567D+01 -0.654699D+00
                71            72            73            74            75 
      1  -0.238241D+01 -0.187657D+02  0.390299D+01  0.164010D+00  0.294725D+01
      2  -0.400977D+01 -0.144630D+02 -0.490665D+01  0.202872D+00  0.848984D+00
      3   0.639218D+01  0.332287D+02  0.100366D+01 -0.366883D+00 -0.379623D+01
      4   0.836184D+00  0.289730D+00 -0.651341D+00  0.259071D+01 -0.155656D+00
      5   0.403748D+00  0.399326D+00 -0.193020D+01  0.742348D+00  0.606105D+01
      6   0.499960D+01  0.506899D+01  0.603993D+00 -0.561958D+00  0.334009D+00
                76            77            78            79            80 
      1   0.463874D+01 -0.443736D+01 -0.262529D+01  0.956506D+01  0.658228D+00
      2  -0.121379D+01  0.149538D+01 -0.166304D+01 -0.751290D+00 -0.122738D+01
      3  -0.342495D+01  0.294198D+01  0.428833D+01 -0.881377D+01  0.569151D+00
      4  -0.444308D+00  0.760815D+00  0.101702D+01 -0.191964D+01  0.345411D+00
      5   0.551667D+00  0.490824D+00  0.134291D+01  0.209290D+01 -0.612899D+00
      6  -0.855825D+00  0.380008D+00  0.368070D+01  0.120846D+01  0.366067D+01
                81            82            83            84            85 
      1  -0.233296D+02  0.146191D+01 -0.219338D+01  0.118507D+00 -0.107121D+02
      2  -0.831557D+01  0.205735D+01  0.298183D+01  0.963267D-01  0.994656D+01
      3   0.316452D+02 -0.351926D+01 -0.788452D+00 -0.214834D+00  0.765535D+00
      4   0.978927D+00  0.182683D+01  0.654731D+01  0.453325D+00  0.186071D+01
      5   0.487478D+01 -0.225274D+00 -0.279350D+00  0.222577D+01 -0.848206D+00
      6  -0.462358D+01  0.449442D+00 -0.915590D+00  0.471550D+00 -0.171545D+01
                86            87            88            89            90 
      1  -0.229022D+02  0.280350D+01 -0.311725D+01 -0.515234D+00 -0.477341D+01
      2   0.301866D+02 -0.200238D+01  0.276320D+01  0.115247D+01  0.253069D+01
      3  -0.728442D+01 -0.801121D+00  0.354041D+00 -0.637231D+00  0.224271D+01
      4  -0.488392D+01  0.398190D+00  0.781216D-02 -0.157468D+01 -0.431200D+00
      5  -0.490625D+00 -0.450972D+00  0.582379D+00 -0.864219D+00 -0.475105D+00
      6  -0.555263D+01  0.412894D+01  0.162270D+01  0.453755D+01 -0.834219D+00
                91            92            93            94            95 
      1  -0.130222D+02 -0.517920D+01  0.202090D+01 -0.130768D+02 -0.825752D+01
      2   0.104095D+02  0.194465D+01 -0.300320D+01  0.743152D+01  0.915914D+01
      3   0.261269D+01  0.323455D+01  0.982302D+00  0.564529D+01 -0.901623D+00
      4  -0.177260D+01 -0.254249D+01 -0.124202D+01  0.410823D+01 -0.138318D+02
      5   0.391256D+01 -0.518056D-01 -0.373068D+01  0.442247D+01 -0.269365D+01
      6  -0.178810D+01 -0.360199D+00 -0.956380D+00 -0.287925D+01  0.411791D+01
                96            97            98            99           100 
      1   0.643264D+00  0.175088D+01 -0.242568D+01 -0.287394D+01  0.477585D+01
      2  -0.524937D+00 -0.127605D+01  0.195099D+01  0.963110D+00  0.146299D+01
      3  -0.118326D+00 -0.474833D+00  0.474689D+00  0.191083D+01 -0.623884D+01
      4  -0.454699D+01  0.341904D+00 -0.223677D+01 -0.216851D+01  0.115412D+02
      5  -0.539175D+01  0.165849D+01 -0.220635D+01 -0.200025D+01 -0.332040D+00
      6   0.327530D+01 -0.679301D+00  0.360927D+01  0.382075D+01  0.269758D+01
               101           102           103           104           105 
      1  -0.788822D+01  0.173682D+01 -0.320111D+01 -0.240169D+01 -0.145024D+00
      2   0.115574D+02  0.111238D+00  0.596421D+01  0.601199D+01  0.546877D+00
      3  -0.366920D+01 -0.184806D+01 -0.276310D+01 -0.361030D+01 -0.401853D+00
      4   0.681654D+01  0.170142D+01  0.775975D+01  0.733865D+01  0.113950D+01
      5  -0.182286D+00 -0.463876D-02 -0.813646D+00  0.542623D+00  0.181389D+01
      6  -0.716341D+00  0.393700D+01 -0.920582D-02 -0.346117D-01  0.272024D+01
               106           107           108           109           110 
      1  -0.339905D+00 -0.137669D+01 -0.151416D+01 -0.115167D+01  0.178498D+01
      2   0.584814D+00  0.164348D+01  0.745533D+00  0.144026D+01 -0.172055D+01
      3  -0.244909D+00 -0.266789D+00  0.768624D+00 -0.288584D+00 -0.644371D-01
      4   0.347658D+01  0.122504D+01  0.181367D+01 -0.220416D+01  0.453764D+01
      5   0.179485D+01  0.152332D+01  0.238096D+00  0.146480D+01 -0.243617D+01
      6   0.513509D+00  0.358888D+01  0.129936D+01 -0.284466D+01  0.334571D+01
               111           112           113           114           115 
      1  -0.140580D+01  0.176221D+01 -0.136676D+02  0.855345D+01 -0.296779D+01
      2   0.618681D+00 -0.203490D+01  0.157377D+02 -0.886714D+01  0.149411D+01
      3   0.787118D+00  0.272697D+00 -0.207016D+01  0.313693D+00  0.147369D+01
      4  -0.328612D+01  0.422710D+01 -0.269444D+01  0.190381D+01 -0.339612D+01
      5   0.346245D+01 -0.110114D+01  0.146610D+01 -0.109098D+01  0.322890D+01
      6  -0.556765D+01  0.228684D+01 -0.152633D+02  0.145226D+02 -0.514045D+01
               116           117           118           119           120 
      1   0.132316D+02 -0.135715D+02  0.304631D+02 -0.618320D+01  0.189784D+02
      2  -0.113340D+02  0.720456D+01 -0.196878D+02  0.337304D+01 -0.119069D+02
      3  -0.189765D+01  0.636694D+01 -0.107754D+02  0.281016D+01 -0.707154D+01
      4   0.332569D+01 -0.408478D+01 -0.952091D+01  0.903131D+01 -0.532241D+01
      5  -0.228306D+01  0.327013D+01  0.248334D+02 -0.492575D+01  0.248509D+02
      6   0.188023D+02 -0.194749D+02 -0.357073D+01  0.118843D+01 -0.265872D+01
               121           122           123           124           125 
      1  -0.478822D+01  0.164388D+01 -0.355806D+01  0.205283D+02 -0.406372D+01
      2   0.259300D+01 -0.877435D+00  0.159072D+01 -0.173272D+02  0.416024D+01
      3   0.219521D+01 -0.766441D+00  0.196733D+01 -0.320111D+01 -0.965251D-01
      4   0.859208D+01 -0.371118D+01  0.619992D+01 -0.103888D+02  0.820412D+01
      5  -0.808775D+01  0.595957D+01 -0.124369D+02  0.339238D+02 -0.123354D+02
      6   0.340749D+01 -0.324388D+01  0.752850D+01 -0.498386D+01  0.465461D+01
               126 
      1   0.147324D+02
      2  -0.194619D+02
      3   0.472954D+01
      4  -0.130168D+02
      5   0.440228D+02
      6  -0.773330D+01
 Leave Link  716 at Thu Aug 12 21:19:09 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.923944D+02  0.914481D+00 -0.745366D+00
      2   0.914481D+00  0.760586D+02  0.237394D+01
      3  -0.745366D+00  0.237394D+01  0.638299D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.271480D+01 -0.614340D+00 -0.135377D+01
      2   0.782188D+01 -0.651221D+01  0.295579D+02
      3   0.723826D+01 -0.176610D+02  0.507468D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.104941D+03 -0.163957D+02  0.154443D+02
      2  -0.617653D+02  0.127149D+02 -0.144512D+02
      3  -0.431759D+02  0.368080D+01 -0.993103D+00
      4  -0.200482D+02  0.169289D+02 -0.171350D+02
      5   0.188103D+02 -0.181000D+02  0.535242D+02
      6  -0.579491D+01 -0.673473D+01  0.250320D+01
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.128399D+02 -0.224160D+01  0.205001D+01 -0.418747D+01  0.238264D+01
      2  -0.224160D+01 -0.284942D+00 -0.555789D+00  0.238264D+01  0.401339D+01
      3   0.205001D+01 -0.555789D+00 -0.290326D-01  0.182738D+00  0.100999D+00
                 6             7             8             9            10 
      1   0.182738D+00  0.394039D+01  0.601326D+00  0.148435D+01  0.139725D+02
      2   0.100999D+00  0.601326D+00  0.135961D+01 -0.104971D+01  0.261461D+01
      3  -0.203383D+01  0.148435D+01 -0.104971D+01 -0.468062D+01 -0.466991D+01
                11            12            13            14            15 
      1   0.261461D+01 -0.466991D+01  0.443646D+01  0.290328D+01  0.747894D+00
      2   0.204165D+01  0.717782D+00  0.290328D+01  0.391979D-01 -0.106202D+01
      3   0.717782D+00 -0.593864D+00  0.747894D+00 -0.106202D+01  0.229982D+01
                16            17            18            19            20 
      1  -0.744420D+01  0.888866D+00  0.669133D+00  0.394173D+01  0.194087D+01
      2   0.888866D+00 -0.179501D+01  0.207877D+01  0.194087D+01 -0.771047D+00
      3   0.669133D+00  0.207877D+01 -0.714427D+01 -0.139302D+01 -0.487488D-01
                21            22            23            24            25 
      1  -0.139302D+01  0.469471D+01 -0.260838D+00  0.536832D+00 -0.371208D+01
      2  -0.487488D-01 -0.260838D+00 -0.217356D+01  0.361074D+00 -0.171320D+00
      3  -0.936103D+00  0.536832D+00  0.361074D+00  0.217904D+01 -0.131173D+01
                26            27            28            29            30 
      1  -0.171320D+00 -0.131173D+01 -0.490547D+01  0.202838D+00 -0.239904D+00
      2  -0.278966D+00  0.254486D+01  0.202838D+00 -0.854946D+00  0.729788D-01
      3   0.254486D+01  0.530056D+01 -0.239904D+00  0.729788D-01  0.122067D+01
                31            32            33            34            35 
      1  -0.120565D+01 -0.501999D+00 -0.713601D+00 -0.342614D+00 -0.619022D+00
      2  -0.501999D+00  0.330684D+01  0.144119D+01 -0.619022D+00  0.293457D+01
      3  -0.713601D+00  0.144119D+01 -0.186145D+01  0.121637D+01 -0.187755D+01
                36            37            38            39            40 
      1   0.121637D+01 -0.344751D+01 -0.512682D+00  0.975076D+00 -0.298489D+00
      2  -0.187755D+01 -0.512682D+00  0.100543D+01  0.115754D+01  0.250193D+01
      3   0.207663D+01  0.975076D+00  0.115754D+01 -0.257179D+00  0.128791D+01
                41            42            43            44            45 
      1   0.250193D+01  0.128791D+01  0.186800D+01  0.160384D+01  0.266149D+00
      2   0.455048D+01  0.935121D+00  0.160384D+01  0.125850D+01 -0.200001D+00
      3   0.935121D+00  0.122246D+00  0.266149D+00 -0.200001D+00 -0.451860D+00
                46            47            48            49            50 
      1  -0.389760D+01 -0.388771D+01 -0.143159D+01 -0.467189D+01 -0.378122D+01
      2  -0.388771D+01 -0.285130D+01 -0.890137D+00 -0.378122D+01 -0.110310D+02
      3  -0.143159D+01 -0.890137D+00 -0.763229D+00 -0.796589D+00 -0.186531D+01
                51            52            53            54            55 
      1  -0.796589D+00 -0.146316D+01 -0.746255D+00 -0.191462D+01 -0.648605D+01
      2  -0.186531D+01 -0.746255D+00 -0.140946D+01 -0.296856D+01  0.108249D+01
      3  -0.230555D+01 -0.191462D+01 -0.296856D+01 -0.220302D+01  0.222120D+01
                56            57            58            59            60 
      1   0.108249D+01  0.222120D+01 -0.171890D+01 -0.354924D+01  0.450680D+00
      2  -0.240515D+01 -0.374292D+00 -0.354924D+01 -0.252184D+00  0.556876D+00
      3  -0.374292D+00 -0.115753D+01  0.450680D+00  0.556876D+00  0.581593D-01
                61            62            63            64            65 
      1   0.158261D+01 -0.769324D+00 -0.175967D+01  0.501759D+00 -0.721248D+00
      2  -0.769324D+00  0.586805D-01  0.119040D+01 -0.721248D+00  0.313879D+00
      3  -0.175967D+01  0.119040D+01  0.251715D+01 -0.873036D+00  0.318222D-01
                66            67            68            69            70 
      1  -0.873036D+00 -0.120457D+01  0.295214D+00 -0.779120D-02 -0.126427D+01
      2   0.318222D-01  0.295214D+00 -0.872129D+00 -0.140107D+01  0.106366D+00
      3   0.823306D+00 -0.779120D-02 -0.140107D+01 -0.157687D+01  0.136154D+00
                71            72            73            74            75 
      1   0.106366D+00  0.136154D+00  0.290872D+00  0.341176D+00  0.805408D+00
      2  -0.188213D+01 -0.154845D+01  0.341176D+00 -0.453053D-02  0.771479D-01
      3  -0.154845D+01 -0.761306D+01  0.805408D+00  0.771479D-01 -0.822454D+00
                76            77            78            79            80 
      1   0.163633D+01 -0.601620D+00 -0.143046D+00  0.244372D+01 -0.871490D-01
      2  -0.601620D+00  0.273271D-01  0.865347D+00 -0.871490D-01  0.858206D+00
      3  -0.143046D+00  0.865347D+00  0.139953D+01 -0.156022D+01 -0.118199D+00
                81            82            83            84            85 
      1  -0.156022D+01 -0.553618D+00 -0.722817D+00 -0.278190D+00 -0.260549D+01
      2  -0.118199D+00 -0.722817D+00 -0.430800D+00  0.225304D+00 -0.182035D+01
      3   0.717207D+01 -0.278190D+00  0.225304D+00 -0.179238D+00  0.214243D+00
                86            87            88            89            90 
      1  -0.182035D+01  0.214243D+00 -0.155394D+01 -0.784542D-01 -0.499781D+00
      2  -0.699793D+01  0.597840D+00 -0.784542D-01 -0.513042D+00 -0.840596D+00
      3   0.597840D+00 -0.762506D+00 -0.499781D+00 -0.840596D+00  0.344225D+00
                91            92            93            94            95 
      1   0.237555D+01  0.168704D+01 -0.850060D+00  0.400984D+01  0.436114D+00
      2   0.168704D+01  0.981812D+00 -0.924255D-01  0.436114D+00  0.391168D+01
      3  -0.850060D+00 -0.924255D-01  0.981776D-01 -0.105932D+01  0.806579D+00
                96            97            98            99           100 
      1  -0.105932D+01 -0.162556D-01 -0.251421D+00 -0.406398D+00  0.609462D+01
      2   0.806579D+00 -0.251421D+00  0.887683D+00  0.763481D+00  0.622135D+00
      3   0.131348D+01 -0.406398D+00  0.763481D+00  0.130509D+01  0.987151D+00
               101           102           103           104           105 
      1   0.622135D+00  0.987151D+00  0.144784D+01  0.153305D+01 -0.151239D-01
      2   0.291398D+01 -0.136392D+00  0.153305D+01  0.199947D+01  0.120407D+00
      3  -0.136392D+00  0.741952D+00 -0.151239D-01  0.120407D+00  0.769017D+00
               106           107           108           109           110 
      1   0.196867D+01  0.103993D-01  0.172975D+00 -0.693352D+00  0.741402D+00
      2   0.103993D-01  0.702020D+00  0.725446D+00  0.741402D+00 -0.815323D+00
      3   0.172975D+00  0.725446D+00  0.383466D+00 -0.476138D+00  0.394158D+00
               111           112           113           114           115 
      1  -0.476138D+00  0.822960D+00 -0.610764D+00  0.339430D+00 -0.104674D+01
      2   0.394158D+00 -0.610764D+00  0.384859D+01 -0.227426D+01  0.847718D+00
      3  -0.134599D+01  0.339430D+00 -0.227426D+01  0.247561D+01 -0.109608D+01
               116           117           118           119           120 
      1   0.847718D+00 -0.109608D+01  0.564643D+01 -0.114650D+01  0.317300D+01
      2  -0.368353D+01  0.325961D+01 -0.114650D+01  0.116129D+01 -0.578944D+00
      3   0.325961D+01 -0.379331D+01  0.317300D+01 -0.578944D+00  0.320050D+01
               121           122           123           124           125 
      1  -0.115570D+01  0.107381D+01 -0.102425D+01  0.503987D+01 -0.133557D+01
      2   0.107381D+01 -0.370207D+00  0.817240D+00 -0.133557D+01  0.150288D+01
      3  -0.102425D+01  0.817240D+00 -0.207671D+01  0.460338D+01 -0.195950D+01
               126 
      1   0.460338D+01
      2  -0.195950D+01
      3   0.678695D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.114145D+01 -0.427432D+00 -0.323474D+00  0.252643D+01  0.388297D+01
      2   0.504652D+01 -0.100762D+01 -0.335213D+00  0.600906D+00 -0.197962D+01
      3   0.721458D+01  0.450208D+01 -0.184735D+00  0.106456D+02 -0.550290D+01
                 6             7             8             9            10 
      1  -0.483937D+01  0.267414D+01  0.192722D+01 -0.442521D+01 -0.512786D+00
      2  -0.181942D+01 -0.974204D+01 -0.192077D+01 -0.298734D+01 -0.154499D+02
      3  -0.776165D+00 -0.272177D+01 -0.342425D+00 -0.626529D+00 -0.138968D+02
                11            12            13            14            15 
      1   0.819421D+00  0.853828D+00 -0.195259D+00  0.141442D+01 -0.854158D+01
      2   0.116724D+01  0.295988D+01  0.690815D+00 -0.226433D+01  0.613677D+01
      3  -0.917409D+01  0.340743D-01  0.114160D+02 -0.232126D+01  0.262111D+01
                16            17            18            19            20 
      1   0.145719D+00  0.789400D+01 -0.280818D+01 -0.178145D+01 -0.149640D-01
      2  -0.158181D+02  0.644574D+01 -0.211499D+02  0.704620D+01  0.713157D+00
      3   0.598061D+00  0.518996D+01 -0.621537D+01  0.286118D+01 -0.672748D+01
                21            22            23            24            25 
      1   0.167544D+00 -0.310048D+01  0.119357D+01  0.835286D+00 -0.420249D+00
      2   0.463216D+01  0.173596D+01  0.179489D-01  0.132955D+01 -0.588586D+01
      3   0.987763D+00  0.288519D+00 -0.169949D+01  0.247960D+01  0.121817D+01
                26            27            28            29            30 
      1   0.366539D+01 -0.338068D+00  0.169902D+01  0.519903D+00 -0.178588D+01
      2  -0.133256D+01 -0.380685D+01 -0.875945D-01  0.163712D-01  0.319810D+01
      3   0.175053D+01  0.725516D+00 -0.159179D+02 -0.590126D+01 -0.272149D+01
                31            32            33            34            35 
      1   0.169896D+01 -0.650467D+01 -0.154635D+01 -0.277403D+01  0.870382D+01
      2   0.315216D+00 -0.843532D+00 -0.417308D+00 -0.369129D+01  0.248727D+00
      3   0.151343D+01  0.166412D+01 -0.957609D+00 -0.367030D+01  0.100716D+01
                36            37            38            39            40 
      1  -0.588154D+01 -0.270689D+00  0.123993D+01  0.249482D+01  0.225237D+01
      2  -0.128036D+01 -0.104836D+02 -0.542284D+00 -0.420563D+01  0.398314D+01
      3   0.197760D+01 -0.841693D+01  0.226779D+01  0.250407D+00  0.656195D+01
                41            42            43            44            45 
      1  -0.579735D+01  0.502098D+01 -0.261199D+00  0.593216D+01  0.604882D+01
      2  -0.790561D+00 -0.431459D+01 -0.168775D+02 -0.187675D+01  0.550081D+01
      3   0.129693D+02 -0.859295D+00 -0.278231D+01 -0.225326D+01  0.781114D+00
                46            47            48            49            50 
      1   0.107339D+00  0.113352D+01 -0.369132D+01  0.231006D+00  0.273045D+01
      2   0.227499D+01  0.846448D+00  0.620186D+01 -0.483341D+01  0.244776D+01
      3  -0.655308D+00 -0.769268D+01 -0.123998D+01  0.425680D+01 -0.215059D+02
                51            52            53            54            55 
      1  -0.921254D+01 -0.430776D-01  0.192712D+01 -0.241419D+01 -0.228572D+01
      2   0.659685D+01  0.316465D+01  0.587418D+01  0.292901D+01  0.191129D+01
      3  -0.262908D+01  0.250298D+00 -0.189085D+01 -0.582810D+01 -0.551663D+01
                56            57            58            59            60 
      1  -0.441390D+01  0.219329D+01 -0.448820D+01 -0.198855D+01 -0.226675D+01
      2   0.289359D+01  0.754603D+01  0.112884D+01  0.278928D+00 -0.334847D-01
      3  -0.148683D+02  0.182758D-01 -0.118365D+02 -0.519412D+01  0.312904D+01
                61            62            63            64            65 
      1   0.114984D+01  0.296724D+01 -0.165354D+01  0.303319D+00 -0.594639D+00
      2   0.556569D+01 -0.182207D+01 -0.745161D+01  0.116443D+01 -0.342602D+00
      3   0.174759D+01  0.232724D+01  0.243835D+01  0.658118D-01  0.352862D+00
                66            67            68            69            70 
      1   0.422911D-01  0.281701D+00  0.110974D+01 -0.278932D+00  0.116339D+00
      2  -0.208587D+00 -0.881956D+00  0.853603D+00  0.311412D+00 -0.299163D+01
      3  -0.477650D+00  0.235471D+01 -0.115587D+00 -0.632499D+00  0.870264D+00
                71            72            73            74            75 
      1   0.333090D+01 -0.480255D+00  0.139404D+01 -0.102614D+01 -0.772065D+00
      2   0.530663D+00  0.211847D+01  0.218608D+01  0.258541D+00  0.626486D+00
      3  -0.378427D+00 -0.428564D+00  0.345828D+00 -0.253601D+01 -0.864816D+00
                76            77            78            79            80 
      1  -0.992359D+00  0.693994D+00  0.924601D+00 -0.134710D+01  0.245955D+01
      2  -0.114690D+01  0.104659D+01  0.119014D+01 -0.477954D+01  0.355769D+00
      3  -0.233085D+00 -0.140380D+00 -0.465757D+00 -0.212133D+01 -0.955241D-01
                81            82            83            84            85 
      1   0.530101D+01 -0.116757D+01 -0.657241D+00 -0.826657D+00 -0.133847D+01
      2   0.485358D+01  0.514932D+00  0.618036D+00  0.142570D+01  0.145655D+01
      3   0.197125D+01  0.347826D+01 -0.133586D+01  0.945243D-01  0.536135D+01
                86            87            88            89            90 
      1  -0.357078D+01 -0.204896D+01 -0.106190D+01 -0.233206D+00  0.237897D+00
      2   0.149338D+01 -0.460324D+00 -0.510467D+00 -0.437470D+00 -0.227973D+00
      3   0.577931D+01  0.210052D+00  0.159921D+01  0.109408D+01  0.145664D+01
                91            92            93            94            95 
      1   0.341627D+01  0.377210D+01  0.130831D+00  0.450983D+01  0.344000D+01
      2  -0.276397D+01 -0.214950D+01 -0.167580D+01 -0.957038D+00 -0.323112D+01
      3   0.876493D+01  0.901214D+01 -0.131315D+01  0.116024D+02  0.130726D+02
                96            97            98            99           100 
      1  -0.182765D+01  0.226518D+00  0.837783D+00 -0.124412D+01 -0.275158D+01
      2  -0.263728D+01 -0.186971D+01 -0.196367D+01 -0.533276D+00 -0.342559D+00
      3  -0.396583D+00 -0.106878D+01  0.256136D+00  0.648438D+00  0.202560D+02
               101           102           103           104           105 
      1  -0.454054D+00 -0.251517D+01 -0.290222D+00 -0.845306D+00 -0.124435D+01
      2   0.454949D+00  0.565969D+00 -0.149449D-01  0.580698D+00  0.131745D+01
      3  -0.972904D+00  0.305094D+01  0.327442D+01  0.160624D+01 -0.485970D+00
               106           107           108           109           110 
      1  -0.309332D+00 -0.336793D+00 -0.854496D+00  0.343386D+00 -0.101130D+01
      2  -0.155645D+01  0.136290D+01  0.347436D+00  0.289864D-01 -0.346286D+00
      3   0.585501D+01 -0.599746D+00 -0.621356D+00 -0.101592D+01  0.456716D+00
               111           112           113           114           115 
      1   0.311353D+01 -0.455985D+00  0.356462D+01 -0.555497D+01  0.175538D+01
      2   0.662685D+00  0.433618D+00  0.412493D+00 -0.720944D+00 -0.153553D+01
      3   0.262541D+00  0.280932D+01  0.536927D+00 -0.362462D+00 -0.219852D+01
               116           117           118           119           120 
      1  -0.439897D+01  0.762392D+01  0.364978D+00  0.111480D+01  0.918432D+00
      2  -0.706019D+00  0.124351D+01  0.858864D+01 -0.140426D+01  0.105203D+02
      3   0.154888D+00 -0.844943D+00  0.198759D+01 -0.542241D+01  0.912504D+00
               121           122           123           124           125 
      1  -0.273787D+00 -0.498887D+00 -0.133334D+01  0.594206D+00  0.336320D+01
      2  -0.251078D+01  0.197777D+01 -0.647883D+01  0.103602D+02 -0.520132D+01
      3  -0.184729D+01  0.129379D+01 -0.124260D+01  0.242440D+01 -0.621977D+01
               126 
      1   0.207876D+01
      2   0.208127D+02
      3   0.456595D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.540258D+02 -0.460099D+01  0.318782D+01 -0.837917D+01  0.150741D+02
      2   0.276040D+02  0.207668D+01 -0.254256D+01  0.202813D+01 -0.151922D+02
      3   0.264218D+02  0.252431D+01 -0.645263D+00  0.635103D+01  0.118022D+00
      4   0.734343D+00 -0.103401D+02 -0.261538D+01  0.118758D+02  0.319223D+01
      5   0.592205D+01 -0.215713D+01 -0.780507D+01  0.200461D+01 -0.246402D+00
      6  -0.278068D+01  0.122152D+01 -0.506397D+00  0.125478D+01  0.547580D+00
                 6             7             8             9            10 
      1   0.564274D+01  0.671764D+01  0.480442D+01  0.100740D+02  0.834164D+02
      2  -0.339059D+00 -0.694221D+01 -0.136256D+01  0.262171D+01 -0.392119D+02
      3  -0.530368D+01  0.224572D+00 -0.344186D+01 -0.126957D+02 -0.442045D+02
      4  -0.102680D+01  0.523442D+00  0.271499D+01 -0.249138D+01  0.531263D+01
      5  -0.363106D+01  0.422021D+01 -0.551704D+00 -0.345696D+01 -0.280096D+02
      6   0.438374D+01 -0.118951D+01  0.244263D+01  0.947252D+00  0.452968D+01
                11            12            13            14            15 
      1   0.117223D+02 -0.249200D+02  0.207589D+02 -0.191142D+01 -0.502399D+00
      2  -0.871305D+01  0.133645D+02 -0.163857D+02  0.191133D+02  0.799324D+00
      3  -0.300923D+01  0.115555D+02 -0.437323D+01 -0.172018D+02 -0.296925D+00
      4   0.251855D+02  0.551729D+01  0.293629D+02 -0.494718D+01 -0.535093D+01
      5   0.515934D+01  0.568992D+01  0.561129D+01 -0.459666D+01  0.128596D+02
      6  -0.432853D+00  0.176533D+01 -0.823011D+00  0.514234D+01  0.116434D+02
                16            17            18            19            20 
      1  -0.308704D+02 -0.439175D+00 -0.946875D+01  0.581124D-01 -0.173142D+01
      2   0.199574D+02 -0.188186D+01 -0.349179D+01  0.170021D+01 -0.103253D+01
      3   0.109130D+02  0.232103D+01  0.129605D+02 -0.175832D+01  0.276394D+01
      4   0.874248D+01 -0.838606D+01  0.111062D+02 -0.186646D+01  0.467253D+01
      5   0.104309D+02  0.118263D+02 -0.417847D+02  0.352627D+01  0.146821D+01
      6   0.130789D+01  0.146775D+02  0.969673D+01 -0.111716D+01 -0.225613D+01
                21            22            23            24            25 
      1   0.101343D+01  0.189790D+01  0.446920D+01  0.435942D+01 -0.558790D+01
      2  -0.186478D+01 -0.168591D+01 -0.508856D+01  0.267362D+01  0.183295D+01
      3   0.851345D+00 -0.211989D+00  0.619362D+00 -0.703303D+01  0.375494D+01
      4   0.226041D+01 -0.709378D+01  0.606954D+01  0.119024D+01  0.428083D+01
      5   0.370809D+01  0.142481D+01  0.130237D+01  0.179511D+01 -0.968559D+00
      6   0.169919D+00  0.169294D+01 -0.571154D+00 -0.729625D+01  0.857394D+00
                26            27            28            29            30 
      1   0.471846D+01  0.529778D+01  0.538047D+01  0.197230D+01 -0.217074D+01
      2   0.177915D+01  0.107709D+02 -0.520763D+01 -0.414372D+01  0.168647D+01
      3  -0.649761D+01 -0.160687D+02 -0.172844D+00  0.217142D+01  0.484268D+00
      4  -0.414270D+01 -0.524825D+00 -0.828016D+01 -0.989946D+00 -0.437771D+00
      5  -0.132843D+01 -0.129497D+01 -0.209632D+01  0.749727D+00  0.507963D+01
      6   0.158391D+01 -0.299859D+01 -0.184980D+01 -0.410470D+00  0.454214D+01
                31            32            33            34            35 
      1  -0.117182D+01 -0.132358D+02 -0.711541D+01  0.116661D+01 -0.862829D+01
      2  -0.166820D+01  0.231135D+02  0.600715D+01  0.491576D-01  0.874920D+01
      3   0.284003D+01 -0.987769D+01  0.110827D+01 -0.121576D+01 -0.120907D+00
      4   0.252417D+01 -0.586301D+01 -0.337398D+01 -0.130189D+01 -0.259329D+01
      5   0.115065D+01 -0.229900D+01  0.345491D+00  0.280015D+01  0.974638D+00
      6  -0.512582D+01  0.997930D+01 -0.664210D+00  0.520587D+01 -0.716101D+01
                36            37            38            39            40 
      1   0.434079D+01 -0.293904D+01  0.872573D+01 -0.197077D+00 -0.632791D+01
      2  -0.805762D+01 -0.120834D+01 -0.101474D+02 -0.399548D+01  0.112811D+01
      3   0.371684D+01  0.414738D+01  0.142168D+01  0.419256D+01  0.519979D+01
      4   0.321882D+01 -0.240106D+01 -0.164511D+02 -0.620177D+01 -0.227671D+02
      5  -0.315711D+01 -0.246751D+01 -0.753292D+01 -0.897119D+01 -0.128839D+02
      6   0.125684D+02 -0.746742D+00 -0.193742D+00 -0.292387D+01 -0.100299D+01
                41            42            43            44            45 
      1   0.852531D+00 -0.119876D+01  0.293504D+01 -0.512626D+01 -0.407148D+01
      2  -0.133421D+02  0.525598D+01 -0.356599D+01 -0.117294D+01 -0.235863D+01
      3   0.124895D+02 -0.405722D+01  0.630948D+00  0.629920D+01  0.643011D+01
      4  -0.268804D+02 -0.508331D+01 -0.131253D+02  0.111889D+01 -0.235465D+01
      5  -0.569818D+01 -0.827913D+01 -0.251926D+01 -0.166602D+01  0.470107D+01
      6  -0.470844D+01 -0.835030D+01 -0.160512D+01  0.291236D+01 -0.520259D+01
                46            47            48            49            50 
      1   0.224971D+02  0.982049D+01  0.350938D+01  0.114769D+02 -0.123129D+02
      2  -0.708500D+01  0.169910D+01 -0.233441D+01  0.156216D+01  0.341151D+02
      3  -0.154121D+02 -0.115196D+02 -0.117497D+01 -0.130391D+02 -0.218022D+02
      4   0.254780D+02  0.270634D+02  0.635747D+01  0.309027D+02  0.536113D+02
      5   0.916033D+01  0.671303D+01  0.124478D+02  0.661442D+01  0.106483D+02
      6   0.279231D+01  0.197672D+01  0.522005D+01  0.431074D+01  0.634260D+01
                51            52            53            54            55 
      1  -0.246722D+01  0.302140D+01 -0.172478D+01 -0.174936D+01  0.421710D+02
      2   0.114422D+01 -0.161246D+01  0.151753D+01 -0.370136D+00 -0.252687D+02
      3   0.132301D+01 -0.140894D+01  0.207251D+00  0.211950D+01 -0.169023D+02
      4   0.916171D+01  0.577253D+01  0.603621D+01  0.144398D+02 -0.169455D+02
      5   0.147693D+02  0.144393D+02  0.144101D+02  0.108073D+02 -0.136726D+02
      6   0.140028D+02  0.659758D+01  0.125433D+02  0.651539D+01  0.241910D+01
                56            57            58            59            60 
      1  -0.534670D+01 -0.699267D+01  0.628449D+01  0.108491D+02 -0.250403D+01
      2   0.548616D+00  0.847704D+01 -0.732103D+01 -0.293515D+01  0.547809D+00
      3   0.479808D+01 -0.148437D+01  0.103654D+01 -0.791392D+01  0.195622D+01
      4   0.192087D+02  0.481844D+01  0.187774D+02 -0.649513D+01 -0.232212D+01
      5   0.412835D+01  0.163964D+02  0.747214D+00 -0.414361D+01 -0.121382D+01
      6  -0.150126D+01 -0.366660D+01 -0.649013D+00  0.154423D+01  0.683886D+01
                61            62            63            64            65 
      1  -0.380210D+01  0.168688D+01  0.311969D+01  0.204334D+00  0.152594D+00
      2   0.463077D+01 -0.154721D+01 -0.108712D+02 -0.369469D+01  0.763392D+00
      3  -0.828671D+00 -0.139674D+00  0.775151D+01  0.349035D+01 -0.915987D+00
      4   0.614854D+01 -0.487302D+01 -0.677500D+01 -0.336412D+00  0.728630D+00
      5   0.162769D+02 -0.637561D+01 -0.168898D+02 -0.831212D+00  0.978353D+00
      6  -0.214599D+01  0.520713D+01  0.332431D+01  0.120578D+01 -0.383842D+00
                66            67            68            69            70 
      1   0.117990D+01  0.228295D+00 -0.446817D+01 -0.346880D+01  0.149732D+01
      2   0.940995D+00  0.875116D+00 -0.857841D-01 -0.200389D+01  0.659733D+00
      3  -0.212090D+01 -0.110341D+01  0.455395D+01  0.547269D+01 -0.215706D+01
      4   0.526715D+00  0.270882D+01 -0.750989D+00 -0.516187D-01  0.837692D+00
      5   0.441958D+01  0.120747D+01 -0.241611D+00 -0.431733D+00  0.443353D+01
      6  -0.160373D+00 -0.637595D+00  0.369399D+01  0.741567D+01 -0.654699D+00
                71            72            73            74            75 
      1  -0.238241D+01 -0.187657D+02  0.390299D+01  0.164010D+00  0.294725D+01
      2  -0.400977D+01 -0.144630D+02 -0.490665D+01  0.202872D+00  0.848984D+00
      3   0.639218D+01  0.332287D+02  0.100366D+01 -0.366883D+00 -0.379623D+01
      4   0.836184D+00  0.289730D+00 -0.651341D+00  0.259071D+01 -0.155656D+00
      5   0.403748D+00  0.399326D+00 -0.193020D+01  0.742348D+00  0.606105D+01
      6   0.499960D+01  0.506899D+01  0.603993D+00 -0.561958D+00  0.334009D+00
                76            77            78            79            80 
      1   0.463874D+01 -0.443736D+01 -0.262529D+01  0.956506D+01  0.658228D+00
      2  -0.121379D+01  0.149538D+01 -0.166304D+01 -0.751290D+00 -0.122738D+01
      3  -0.342495D+01  0.294198D+01  0.428833D+01 -0.881377D+01  0.569151D+00
      4  -0.444308D+00  0.760815D+00  0.101702D+01 -0.191964D+01  0.345411D+00
      5   0.551667D+00  0.490824D+00  0.134291D+01  0.209290D+01 -0.612899D+00
      6  -0.855825D+00  0.380008D+00  0.368070D+01  0.120846D+01  0.366067D+01
                81            82            83            84            85 
      1  -0.233296D+02  0.146191D+01 -0.219338D+01  0.118507D+00 -0.107121D+02
      2  -0.831557D+01  0.205735D+01  0.298183D+01  0.963267D-01  0.994656D+01
      3   0.316452D+02 -0.351926D+01 -0.788452D+00 -0.214834D+00  0.765535D+00
      4   0.978927D+00  0.182683D+01  0.654731D+01  0.453325D+00  0.186071D+01
      5   0.487478D+01 -0.225274D+00 -0.279350D+00  0.222577D+01 -0.848206D+00
      6  -0.462358D+01  0.449442D+00 -0.915590D+00  0.471550D+00 -0.171545D+01
                86            87            88            89            90 
      1  -0.229022D+02  0.280350D+01 -0.311725D+01 -0.515234D+00 -0.477341D+01
      2   0.301866D+02 -0.200238D+01  0.276320D+01  0.115247D+01  0.253069D+01
      3  -0.728442D+01 -0.801121D+00  0.354041D+00 -0.637231D+00  0.224271D+01
      4  -0.488392D+01  0.398190D+00  0.781216D-02 -0.157468D+01 -0.431200D+00
      5  -0.490625D+00 -0.450972D+00  0.582379D+00 -0.864219D+00 -0.475105D+00
      6  -0.555263D+01  0.412894D+01  0.162270D+01  0.453755D+01 -0.834219D+00
                91            92            93            94            95 
      1  -0.130222D+02 -0.517920D+01  0.202090D+01 -0.130768D+02 -0.825752D+01
      2   0.104095D+02  0.194465D+01 -0.300320D+01  0.743152D+01  0.915914D+01
      3   0.261269D+01  0.323455D+01  0.982302D+00  0.564529D+01 -0.901623D+00
      4  -0.177260D+01 -0.254249D+01 -0.124202D+01  0.410823D+01 -0.138318D+02
      5   0.391256D+01 -0.518056D-01 -0.373068D+01  0.442247D+01 -0.269365D+01
      6  -0.178810D+01 -0.360199D+00 -0.956380D+00 -0.287925D+01  0.411791D+01
                96            97            98            99           100 
      1   0.643264D+00  0.175088D+01 -0.242568D+01 -0.287394D+01  0.477585D+01
      2  -0.524937D+00 -0.127605D+01  0.195099D+01  0.963110D+00  0.146299D+01
      3  -0.118326D+00 -0.474833D+00  0.474689D+00  0.191083D+01 -0.623884D+01
      4  -0.454699D+01  0.341904D+00 -0.223677D+01 -0.216851D+01  0.115412D+02
      5  -0.539175D+01  0.165849D+01 -0.220635D+01 -0.200025D+01 -0.332040D+00
      6   0.327530D+01 -0.679301D+00  0.360927D+01  0.382075D+01  0.269758D+01
               101           102           103           104           105 
      1  -0.788822D+01  0.173682D+01 -0.320111D+01 -0.240169D+01 -0.145024D+00
      2   0.115574D+02  0.111238D+00  0.596421D+01  0.601199D+01  0.546877D+00
      3  -0.366920D+01 -0.184806D+01 -0.276310D+01 -0.361030D+01 -0.401853D+00
      4   0.681654D+01  0.170142D+01  0.775975D+01  0.733865D+01  0.113950D+01
      5  -0.182286D+00 -0.463876D-02 -0.813646D+00  0.542623D+00  0.181389D+01
      6  -0.716341D+00  0.393700D+01 -0.920582D-02 -0.346117D-01  0.272024D+01
               106           107           108           109           110 
      1  -0.339905D+00 -0.137669D+01 -0.151416D+01 -0.115167D+01  0.178498D+01
      2   0.584814D+00  0.164348D+01  0.745533D+00  0.144026D+01 -0.172055D+01
      3  -0.244909D+00 -0.266789D+00  0.768624D+00 -0.288584D+00 -0.644371D-01
      4   0.347658D+01  0.122504D+01  0.181367D+01 -0.220416D+01  0.453764D+01
      5   0.179485D+01  0.152332D+01  0.238096D+00  0.146480D+01 -0.243617D+01
      6   0.513509D+00  0.358888D+01  0.129936D+01 -0.284466D+01  0.334571D+01
               111           112           113           114           115 
      1  -0.140580D+01  0.176221D+01 -0.136676D+02  0.855345D+01 -0.296779D+01
      2   0.618681D+00 -0.203490D+01  0.157377D+02 -0.886714D+01  0.149411D+01
      3   0.787118D+00  0.272697D+00 -0.207016D+01  0.313693D+00  0.147369D+01
      4  -0.328612D+01  0.422710D+01 -0.269444D+01  0.190381D+01 -0.339612D+01
      5   0.346245D+01 -0.110114D+01  0.146610D+01 -0.109098D+01  0.322890D+01
      6  -0.556765D+01  0.228684D+01 -0.152633D+02  0.145226D+02 -0.514045D+01
               116           117           118           119           120 
      1   0.132316D+02 -0.135715D+02  0.304631D+02 -0.618320D+01  0.189784D+02
      2  -0.113340D+02  0.720456D+01 -0.196878D+02  0.337304D+01 -0.119069D+02
      3  -0.189765D+01  0.636694D+01 -0.107754D+02  0.281016D+01 -0.707154D+01
      4   0.332569D+01 -0.408478D+01 -0.952091D+01  0.903131D+01 -0.532241D+01
      5  -0.228306D+01  0.327013D+01  0.248334D+02 -0.492575D+01  0.248509D+02
      6   0.188023D+02 -0.194749D+02 -0.357073D+01  0.118843D+01 -0.265872D+01
               121           122           123           124           125 
      1  -0.478822D+01  0.164388D+01 -0.355806D+01  0.205283D+02 -0.406372D+01
      2   0.259300D+01 -0.877435D+00  0.159072D+01 -0.173272D+02  0.416024D+01
      3   0.219521D+01 -0.766441D+00  0.196733D+01 -0.320111D+01 -0.965251D-01
      4   0.859208D+01 -0.371118D+01  0.619992D+01 -0.103888D+02  0.820412D+01
      5  -0.808775D+01  0.595957D+01 -0.124369D+02  0.339238D+02 -0.123354D+02
      6   0.340749D+01 -0.324388D+01  0.752850D+01 -0.498386D+01  0.465461D+01
               126 
      1   0.147324D+02
      2  -0.194619D+02
      3   0.472954D+01
      4  -0.130168D+02
      5   0.440228D+02
      6  -0.773330D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.168738D+01      0.428889D+01      0.143062D+02
   x          0.126382D+01      0.321232D+01      0.107151D+02
   y          0.111109D+01      0.282410D+01      0.942018D+01
   z          0.124443D+00      0.316304D+00      0.105508D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.690623D+02      0.102340D+02      0.113868D+02
   aniso      0.245752D+02      0.364167D+01      0.405191D+01
   xx         0.842092D+02      0.124785D+02      0.138842D+02
   yx         0.105343D+01      0.156102D+00      0.173686D+00
   yy         0.666948D+02      0.988315D+01      0.109965D+02
   zx        -0.460358D+00     -0.682180D-01     -0.759028D-01
   zy         0.906411D+00      0.134316D+00      0.149447D+00
   zz         0.562831D+02      0.834029D+01      0.927982D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.774277D+02      0.114736D+02      0.127661D+02
   aniso      0.252437D+02      0.374074D+01      0.416213D+01
   xx         0.923944D+02      0.136914D+02      0.152338D+02
   yx         0.914481D+00      0.135512D+00      0.150778D+00
   yy         0.760586D+02      0.112707D+02      0.125404D+02
   zx        -0.745366D+00     -0.110452D+00     -0.122894D+00
   zy         0.237394D+01      0.351782D+00      0.391410D+00
   zz         0.638299D+02      0.945862D+01      0.105241D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     6          0.58112867         -1.86637353          0.40714837
    16          2.46131600         -2.29265450          3.29033860
     6          0.28819672          0.94977742         -0.16971886
     7         -1.18447295          2.22349955          1.79673540
     6         -1.07906137          1.16052260         -2.73251525
     8         -0.07908713          0.64073368         -4.69988145
     8         -3.48424416          1.90534065         -2.54138774
     1          2.16560639          1.77252208         -0.43886912
     1         -1.27497411         -2.71331578          0.68958041
     1          1.50783137         -2.77752793         -1.18237021
     1         -3.75437528          2.22197396         -0.72620678
     1         -0.94893408          1.35650657          3.48981572
     1         -0.65214473          4.04959856          2.00216909
     1          1.63230811         -4.62392650          3.84395850

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.168738D+01      0.428889D+01      0.143062D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.168738D+01      0.428889D+01      0.143062D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.690623D+02      0.102340D+02      0.113868D+02
   aniso      0.245752D+02      0.364167D+01      0.405191D+01
   xx         0.653391D+02      0.968225D+01      0.107730D+02
   yx        -0.859864D+01     -0.127419D+01     -0.141772D+01
   yy         0.643083D+02      0.952951D+01      0.106030D+02
   zx         0.657279D+01      0.973987D+00      0.108371D+01
   zy        -0.547832D+01     -0.811804D+00     -0.903254D+00
   zz         0.775396D+02      0.114902D+02      0.127846D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.774277D+02      0.114736D+02      0.127661D+02
   aniso      0.252437D+02      0.374074D+01      0.416213D+01
   xx         0.746894D+02      0.110678D+02      0.123146D+02
   yx        -0.952497D+01     -0.141146D+01     -0.157046D+01
   yy         0.713872D+02      0.105785D+02      0.117702D+02
   zx         0.563209D+01      0.834590D+00      0.928607D+00
   zy        -0.542623D+01     -0.804084D+00     -0.894664D+00
   zz         0.862064D+02      0.127745D+02      0.142135D+02

 ----------------------------------------------------------------------
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 ERROR IS THE FORCE THAT WELDS MEN TOGETHER....
 TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH.
           TOLSTOI,MY RELIGION
 Job cpu time:       0 days  2 hours 47 minutes 20.2 seconds.
 Elapsed time:       0 days  0 hours 20 minutes 57.8 seconds.
 File lengths (MBytes):  RWF=    218 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Thu Aug 12 21:19:10 2021.
